(3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate

C21H32O2 — CID 71418817

IUPAC(3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate
SMILESCCCCCC(=O)OC1(c2ccccc2)CC(C)CC(C)(C)C1
InChIInChI=1S/C21H32O2/c1-5-6-8-13-19(22)23-21(18-11-9-7-10-12-18)15-17(2)14-20(3,4)16-21/h7,9-12,17H,5-6,8,13-16H2,1-4H3
InChIKeyDDZXSTISRFUDRZ-UHFFFAOYSA-N
MW316.49 g/mol
LogP5.85
Rot. Bonds6

About (3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate

(3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate (PubChem CID 71418817) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate.

Molecular Properties

Compound Name(3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate
PubChem CID71418817
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate
SMILESCCCCCC(=O)OC1(c2ccccc2)CC(C)CC(C)(C)C1
InChIInChI=1S/C21H32O2/c1-5-6-8-13-19(22)23-21(18-11-9-7-10-12-18)15-17(2)14-20(3,4)16-21/h7,9-12,17H,5-6,8,13-16H2,1-4H3
InChIKeyDDZXSTISRFUDRZ-UHFFFAOYSA-N
XLogP5.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-phenylpiperidin-4-yl) (E)-octadec-9-enoate
CID 167315657
(4-phenylpiperidin-4-yl) 15-hydroxypentadecanoate
CID 167314891
(4-phenylpiperidin-4-yl) 7-bromoheptanoate
CID 167314725
12-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) dodecanedioate
CID 167315434
1-[2-[(1R,5R)-3,3,5-trimethyl-1-phenylcyclohexyl]oxyethyl]piperidine
CID 53298709
(1-methyl-4-phenylpiperidin-4-yl) butanoate;hydrochloride
CID 21125426
(1,2-dimethyl-4-phenylpiperidin-4-yl) propanoate
CID 4741130
methane;(3,3,5-trimethyl-1-phenylcyclohexyl)benzene
CID 173358944
phenyl dopentacontanoate
CID 139682818
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate?
The IUPAC name of (3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate (CID 71418817) is (3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate.
What is the SMILES notation for (3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate?
The canonical SMILES for (3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate is CCCCCC(=O)OC1(c2ccccc2)CC(C)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate?
The InChIKey is DDZXSTISRFUDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-5-6-8-13-19(22)23-21(18-11-9-7-10-12-18)15-17(2)14-20(3,4)16-21/h7,9-12,17H,5-6,8,13-16H2,1-4H3.
What are the key properties of (3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate?
(3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate has a molecular weight of 316.49 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethyl-1-phenylcyclohexyl) hexanoate is sourced from PubChem (CID 71418817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).