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1,3-p-Menthadien-7-al

PubChem CID: 526762

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Compound Synonyms 1,3-p-Menthadien-7-al, p-Mentha-1,3-dien-7-al, alpha-Terpinen-7-al, .alpha.-Terpinen-7-al, FEMA No. 4506, UNII-UT41AAJ8BE, 1197-15-5, UT41AAJ8BE, 1,3-Cyclohexadiene-1-carboxaldehyde, 4-isopropyl-, 1,3-Cyclohexadiene-1-carboxaldehyde, 4-(1-methylethyl)-, 4-propan-2-ylcyclohexa-1,3-diene-1-carbaldehyde, .ALPHA.TERPINEN-7-AL, 4-Isopropylcyclohexa-1,3-dienecarbaldehyde, DTXSID90152547, alphaTerpinen-7-al, SCHEMBL229737, DTXCID9075038, Q27291256
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Monocyclic monoterpenoids
Deep Smiles O=CC=CC=CCC6))CC)C
Heavy Atom Count 11.0
Classyfire Class Prenol lipids
Description P-mentha-1,3-dien-7-al is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. P-mentha-1,3-dien-7-al is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). P-mentha-1,3-dien-7-al is a fat, fatty, and spice tasting compound found in cumin, which makes P-mentha-1,3-dien-7-al a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 209.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4-propan-2-ylcyclohexa-1,3-diene-1-carbaldehyde
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 2.0
Gsk 4 400 Rule True
Molecular Formula C10H14O
Scaffold Graph Node Bond Level C1=CCCC=C1
Prediction Swissadme 0.0
Inchi Key MKVBITWQDIIUMF-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.5
Rotatable Bond Count 2.0
Synonyms 1,3-p-menthadien-7-al, terpinen-7-al, 1,3 - p - menthadien -7-al, 1,3-menthadien-7-al, 1,3-p-menthadien-7-al, alpha-terpinen-7-al, p-mentha-1,3 dien-7-al, p-mentha-1,3-dien-7-al, α-terpinen-7-al
Esol Class Very soluble
Functional Groups CC1=CC=C(C=O)CC1
Compound Name 1,3-p-Menthadien-7-al
Prediction Hob Swissadme 0.0
Exact Mass 150.104
Formal Charge 0.0
Monoisotopic Mass 150.104
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 150.22
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.9182701999999998
Inchi InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,7-8H,4,6H2,1-2H3
Smiles CC(C)C1=CC=C(CC1)C=O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

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  • 21. Outgoing r'ship FOUND_IN to/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1463
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