(2-tert-butyl-4-methylcyclohexyl) propanoate

C14H26O2 — CID 54554729

IUPAC(2-tert-butyl-4-methylcyclohexyl) propanoate
SMILESCCC(=O)OC1CCC(C)CC1C(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-13(15)16-12-8-7-10(2)9-11(12)14(3,4)5/h10-12H,6-9H2,1-5H3
InChIKeyZMJLRAHAPYQOPZ-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.79
Rot. Bonds2

About (2-tert-butyl-4-methylcyclohexyl) propanoate

(2-tert-butyl-4-methylcyclohexyl) propanoate (PubChem CID 54554729) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (2-tert-butyl-4-methylcyclohexyl) propanoate.

Molecular Properties

Compound Name(2-tert-butyl-4-methylcyclohexyl) propanoate
PubChem CID54554729
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(2-tert-butyl-4-methylcyclohexyl) propanoate
SMILESCCC(=O)OC1CCC(C)CC1C(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-13(15)16-12-8-7-10(2)9-11(12)14(3,4)5/h10-12H,6-9H2,1-5H3
InChIKeyZMJLRAHAPYQOPZ-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Conifer acetate
CID 62240
4-tert-Butylcyclohexyl acetate
CID 36081
2-tert-Butylcyclohexyl acetate
CID 62334
Menthyl propionate
CID 95384
2-tert-Butylcyclohexyl acetate, trans-
CID 88481
3-tert-Butylcyclohexyl acetate
CID 89315
Cyclohexanemethanol, alpha,3,3-trimethyl-, 1-acetate
CID 91339
1-Propanol, 2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methyl-, 1-propanoate
CID 16063567
2-tert-Butylcyclohexyl acetate, cis-
CID 21116400
Propanedioic acid, 1-[1-(3,3-dimethylcyclohexyl)ethyl] 3-ethyl ester
CID 57759198
(-)-Menthyl propionate
CID 221455
Isopropyl cyclohexylpropionate
CID 95689

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methylcyclohexyl) propanoate?
The IUPAC name of (2-tert-butyl-4-methylcyclohexyl) propanoate (CID 54554729) is (2-tert-butyl-4-methylcyclohexyl) propanoate.
What is the SMILES notation for (2-tert-butyl-4-methylcyclohexyl) propanoate?
The canonical SMILES for (2-tert-butyl-4-methylcyclohexyl) propanoate is CCC(=O)OC1CCC(C)CC1C(C)(C)C.
What is the InChIKey of (2-tert-butyl-4-methylcyclohexyl) propanoate?
The InChIKey is ZMJLRAHAPYQOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-13(15)16-12-8-7-10(2)9-11(12)14(3,4)5/h10-12H,6-9H2,1-5H3.
What are the key properties of (2-tert-butyl-4-methylcyclohexyl) propanoate?
(2-tert-butyl-4-methylcyclohexyl) propanoate has a molecular weight of 226.36 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methylcyclohexyl) propanoate is sourced from PubChem (CID 54554729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).