(4S)-4-hexylcyclohexene-1-carboxylate

C13H21O2- — CID 7452313

IUPAC(4S)-4-hexylcyclohexene-1-carboxylate
SMILESCCCCCC[C@@H]1CC=C(C(=O)[O-])CC1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h9,11H,2-8,10H2,1H3,(H,14,15)/p-1/t11-/m1/s1
InChIKeyQAISWPIMCXXRRD-LLVKDONJSA-M
MW209.31 g/mol
LogP2.43
Rot. Bonds6

About (4S)-4-hexylcyclohexene-1-carboxylate

(4S)-4-hexylcyclohexene-1-carboxylate (PubChem CID 7452313) has the molecular formula C13H21O2- and a molecular weight of 209.31 g/mol. Its IUPAC name is (4S)-4-hexylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name(4S)-4-hexylcyclohexene-1-carboxylate
PubChem CID7452313
Molecular FormulaC13H21O2-
Molecular Weight209.31 g/mol
Exact Mass209.15
IUPAC Name(4S)-4-hexylcyclohexene-1-carboxylate
SMILESCCCCCC[C@@H]1CC=C(C(=O)[O-])CC1
InChIInChI=1S/C13H22O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h9,11H,2-8,10H2,1H3,(H,14,15)/p-1/t11-/m1/s1
InChIKeyQAISWPIMCXXRRD-LLVKDONJSA-M
XLogP2.43
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.43
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-hexylcyclohexene-1-carboxylic acid
CID 3093761
4-butylcyclohexene-1-carboxylic acid
CID 14066826
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
1-(4-hexylcyclohexen-1-yl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538280
[6-(4-heptylcyclohexen-1-yl)naphthalen-2-yl] acetate
CID 20500645
4-[3-(4-hexylcyclohexyl)propyl]-1-[[4-[3-(4-hexylcyclohexyl)propyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
CID 139803814
4-(4-heptylcyclohexen-1-yl)benzenethiol
CID 173376322
4-decylcyclohexan-1-one
CID 13479948
1-(4-hexylcyclohexen-1-yl)-4-propylbenzene
CID 54541289
4-[4-(4-heptylcyclohexyl)butyl]-1-[6-[6-[4-[4-(4-heptylcyclohexyl)butyl]cyclohexen-1-yl]hexoxy]hexyl]cyclohexene
CID 139803872
1-(4-pentylcyclohexen-1-yl)-4-phenylbenzene
CID 5135294

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hexylcyclohexene-1-carboxylate?
The IUPAC name of (4S)-4-hexylcyclohexene-1-carboxylate (CID 7452313) is (4S)-4-hexylcyclohexene-1-carboxylate.
What is the SMILES notation for (4S)-4-hexylcyclohexene-1-carboxylate?
The canonical SMILES for (4S)-4-hexylcyclohexene-1-carboxylate is CCCCCC[C@@H]1CC=C(C(=O)[O-])CC1.
What is the InChIKey of (4S)-4-hexylcyclohexene-1-carboxylate?
The InChIKey is QAISWPIMCXXRRD-LLVKDONJSA-M. The full InChI is InChI=1S/C13H22O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h9,11H,2-8,10H2,1H3,(H,14,15)/p-1/t11-/m1/s1.
What are the key properties of (4S)-4-hexylcyclohexene-1-carboxylate?
(4S)-4-hexylcyclohexene-1-carboxylate has a molecular weight of 209.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hexylcyclohexene-1-carboxylate is sourced from PubChem (CID 7452313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).