2,5-Dimethylbenzaldehyde

PubChem CID: 22015

Connections displayed (default: 10).

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Compound Synonyms	2,5-DIMETHYLBENZALDEHYDE, 5779-94-2, Isoxylaldehyde, Benzaldehyde, 2,5-dimethyl-, EINECS 227-303-2, MFCD00003342, 6M224X1615, DTXSID0075449, UNII-6M224X1615, Benzaldehyde, 2,5dimethyl, YSWG666, SCHEMBL268706, DTXCID4042258, 2,5-Dimethylbenzaldehyde, 99%, CHEBI:173203, AKOS000120289, FD61423, AC-28485, AS-58131, SY017911, DB-024140, CS-0153345, NS00033792, EN300-20658, Q27265131, Z104479610, InChI=1/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H, 227-303-2
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
Deep Smiles	O=CcccC)ccc6C
Heavy Atom Count	10.0
Classyfire Class	Benzene and substituted derivatives
Scaffold Graph Node Level	C1CCCCC1
Classyfire Subclass	Benzoyl derivatives
Isotope Atom Count	0.0
Molecular Complexity	120.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	2,5-dimethylbenzaldehyde
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Benzenoids
Xlogp	2.1
Gsk 4 400 Rule	True
Molecular Formula	C9H10O
Scaffold Graph Node Bond Level	c1ccccc1
Prediction Swissadme	0.0
Inchi Key	SMUVABOERCFKRW-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.2222222222222222
Logs	-4.919
Rotatable Bond Count	1.0
Logd	4.21
Synonyms	2,5-dimethylbenzaldehyde
Esol Class	Soluble
Functional Groups	cC=O
Compound Name	2,5-Dimethylbenzaldehyde
Prediction Hob Swissadme	0.0
Exact Mass	134.073
Formal Charge	0.0
Monoisotopic Mass	134.073
Hydrogen Bond Acceptor Count	1.0
Molecular Weight	134.17
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	-2.3792036000000003
Inchi	InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3
Smiles	CC1=CC(=C(C=C1)C)C=O
Nring	5.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True

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2. Outgoing r'ship FOUND_IN to/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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81. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
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83. Outgoing r'ship FOUND_IN to/from Wisteria Sinensis (Plant) Rel Props:Reference:

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2,5-Dimethylbenzaldehyde

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Phytochemical Properties

Associated Connections 83

Plant Connections 83