Isomenthyl acetate

PubChem CID: 6432225

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Compound Synonyms	Isomenthyl acetate, Menthol, acetate, iso-, Isomenthol acetate, Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate, (1.alpha.,2.beta.,5.beta.)-, 2-Isopropyl-5-methylcyclohexyl acetate #, XHXUANMFYXWVNG-JLLWLGSASA-N, Q67879962
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCCCC1
Np Classifier Class	Menthane monoterpenoids, Monocyclic monoterpenoids
Deep Smiles	C[C@@H]CC[C@@H][C@H]C6)OC=O)C))))CC)C
Heavy Atom Count	14.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	C1CCCCC1
Classyfire Subclass	Monoterpenoids
Isotope Atom Count	0.0
Molecular Complexity	198.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	3.0
Iupac Name	[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	3.6
Gsk 4 400 Rule	True
Molecular Formula	C12H22O2
Scaffold Graph Node Bond Level	C1CCCCC1
Prediction Swissadme	1.0
Inchi Key	XHXUANMFYXWVNG-JLLWLGSASA-N
Silicos It Class	Soluble
Fcsp3	0.9166666666666666
Logs	-3.461
Rotatable Bond Count	3.0
Logd	4.174
Synonyms	iso-menthyl acetate, isomenthol acetate, isomenthyl acetate
Esol Class	Soluble
Functional Groups	CC(=O)OC
Compound Name	Isomenthyl acetate
Prediction Hob Swissadme	1.0
Exact Mass	198.162
Formal Charge	0.0
Monoisotopic Mass	198.162
Hydrogen Bond Acceptor Count	2.0
Molecular Weight	198.3
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	3.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.3914972
Inchi	InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12+/m1/s1
Smiles	C[C@@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C
Nring	1.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Monoterpenoids

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98. Outgoing r'ship FOUND_IN to/from Kyllinga Brevifolia (Plant) Rel Props:Reference:ISBN:9770972795006
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100. Outgoing r'ship FOUND_IN to/from Mentha Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643495
101. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700956
102. Outgoing r'ship FOUND_IN to/from Mentha Piperita (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1119762
103. Outgoing r'ship FOUND_IN to/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643491
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107. Outgoing r'ship FOUND_IN to/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1119762
108. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700079

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Isomenthyl acetate

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Phytochemical Properties

Associated Connections 108

Plant Connections 108