2-(4-methylcyclohexyl)propan-2-yl acetate

C12H22O2 — CID 6631

IUPAC2-(4-methylcyclohexyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC(C)CC1
InChIInChI=1S/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3
InChIKeyHBNHCGDYYBMKJN-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.15
Rot. Bonds2

About 2-(4-methylcyclohexyl)propan-2-yl acetate

2-(4-methylcyclohexyl)propan-2-yl acetate (PubChem CID 6631) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-(4-methylcyclohexyl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(4-methylcyclohexyl)propan-2-yl acetate
PubChem CID6631
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-(4-methylcyclohexyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CCC(C)CC1
InChIInChI=1S/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3
InChIKeyHBNHCGDYYBMKJN-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Menthyl acetate
CID 27867
L-Menthyl acetate
CID 220674
(+)-Menthyl acetate
CID 62335
(+)-Neomenthyl acetate
CID 75699
Tetrahydrolinalyl acetate
CID 89385
Menthyl propionate
CID 95384
Cyclohexanemethanol, 4-(acetyloxy)-alpha,alpha,4-trimethyl-, 1-acetate
CID 89263
Cyclohexanemethanol, 2,4-dimethyl-, 1-acetate
CID 106746
(-)-Menthyl propionate
CID 221455
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-acetate, (1S,2R,5R)-
CID 6432225
3-Octanol, 3,6-dimethyl-, 3-acetate
CID 108506
2-Octanol, 2,6-dimethyl-, 2-acetate
CID 109413

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexyl)propan-2-yl acetate?
The IUPAC name of 2-(4-methylcyclohexyl)propan-2-yl acetate (CID 6631) is 2-(4-methylcyclohexyl)propan-2-yl acetate.
What is the SMILES notation for 2-(4-methylcyclohexyl)propan-2-yl acetate?
The canonical SMILES for 2-(4-methylcyclohexyl)propan-2-yl acetate is CC(=O)OC(C)(C)C1CCC(C)CC1.
What is the InChIKey of 2-(4-methylcyclohexyl)propan-2-yl acetate?
The InChIKey is HBNHCGDYYBMKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3.
What are the key properties of 2-(4-methylcyclohexyl)propan-2-yl acetate?
2-(4-methylcyclohexyl)propan-2-yl acetate has a molecular weight of 198.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexyl)propan-2-yl acetate is sourced from PubChem (CID 6631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).