heptyl 2-(4-cyclohexylcyclohexyl)acetate

C21H38O2 — CID 140795418

IUPACheptyl 2-(4-cyclohexylcyclohexyl)acetate
SMILESCCCCCCCOC(=O)CC1CCC(C2CCCCC2)CC1
InChIInChI=1S/C21H38O2/c1-2-3-4-5-9-16-23-21(22)17-18-12-14-20(15-13-18)19-10-7-6-8-11-19/h18-20H,2-17H2,1H3
InChIKeyLECZWBJLWMKZNR-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.28
Rot. Bonds9

About heptyl 2-(4-cyclohexylcyclohexyl)acetate

heptyl 2-(4-cyclohexylcyclohexyl)acetate (PubChem CID 140795418) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is heptyl 2-(4-cyclohexylcyclohexyl)acetate.

Molecular Properties

Compound Nameheptyl 2-(4-cyclohexylcyclohexyl)acetate
PubChem CID140795418
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Nameheptyl 2-(4-cyclohexylcyclohexyl)acetate
SMILESCCCCCCCOC(=O)CC1CCC(C2CCCCC2)CC1
InChIInChI=1S/C21H38O2/c1-2-3-4-5-9-16-23-21(22)17-18-12-14-20(15-13-18)19-10-7-6-8-11-19/h18-20H,2-17H2,1H3
InChIKeyLECZWBJLWMKZNR-UHFFFAOYSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.28
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

2-(4-cyclohexylcyclohexyl)oxyethyl nonanoate
CID 153456042
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
2-O-cyclohexyl 1-O-hexyl oxalate
CID 6421307
6-O-(cyclopentylmethyl) 1-O-pentadecyl hexanedioate
CID 91713281
2-[2-[2-(4-cyclohexylcyclohexyl)oxyethoxy]ethoxy]ethyl octadecanoate
CID 153455988
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
[13-(2-cyclododecylacetyl)oxy-7-[4-(dipropylamino)butyl]-7-hydroxytridecyl] 2-cyclododecylacetate
CID 170276087
hexyl 2-(oxolan-2-yl)acetate
CID 78876080
hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278487
3-cyclopropylpropyl 2-undecoxyacetate
CID 21427229
benzyl 2-hydroxybenzoate;butyl 2-cyclohexylacetate;hexyl 2-hydroxybenzoate
CID 67738318

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(4-cyclohexylcyclohexyl)acetate?
The IUPAC name of heptyl 2-(4-cyclohexylcyclohexyl)acetate (CID 140795418) is heptyl 2-(4-cyclohexylcyclohexyl)acetate.
What is the SMILES notation for heptyl 2-(4-cyclohexylcyclohexyl)acetate?
The canonical SMILES for heptyl 2-(4-cyclohexylcyclohexyl)acetate is CCCCCCCOC(=O)CC1CCC(C2CCCCC2)CC1.
What is the InChIKey of heptyl 2-(4-cyclohexylcyclohexyl)acetate?
The InChIKey is LECZWBJLWMKZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-2-3-4-5-9-16-23-21(22)17-18-12-14-20(15-13-18)19-10-7-6-8-11-19/h18-20H,2-17H2,1H3.
What are the key properties of heptyl 2-(4-cyclohexylcyclohexyl)acetate?
heptyl 2-(4-cyclohexylcyclohexyl)acetate has a molecular weight of 322.53 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(4-cyclohexylcyclohexyl)acetate is sourced from PubChem (CID 140795418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).