[(1R)-3-butylcyclohex-2-en-1-yl] decanoate

C20H36O2 — CID 154714126

IUPAC[(1R)-3-butylcyclohex-2-en-1-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1C=C(CCCC)CCC1
InChIInChI=1S/C20H36O2/c1-3-5-7-8-9-10-11-16-20(21)22-19-15-12-14-18(17-19)13-6-4-2/h17,19H,3-16H2,1-2H3/t19-/m1/s1
InChIKeyDCZHCTKTRJCQSW-LJQANCHMSA-N
MW308.51 g/mol
LogP6.34
Rot. Bonds12

About [(1R)-3-butylcyclohex-2-en-1-yl] decanoate

[(1R)-3-butylcyclohex-2-en-1-yl] decanoate (PubChem CID 154714126) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is [(1R)-3-butylcyclohex-2-en-1-yl] decanoate.

Molecular Properties

Compound Name[(1R)-3-butylcyclohex-2-en-1-yl] decanoate
PubChem CID154714126
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name[(1R)-3-butylcyclohex-2-en-1-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1C=C(CCCC)CCC1
InChIInChI=1S/C20H36O2/c1-3-5-7-8-9-10-11-16-20(21)22-19-15-12-14-18(17-19)13-6-4-2/h17,19H,3-16H2,1-2H3/t19-/m1/s1
InChIKeyDCZHCTKTRJCQSW-LJQANCHMSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Hexenyl octanoate, (E)-
CID 5365136
Geranyl hexanoate
CID 5365992
Isopropyl Oleate
CID 5356108
Isopropyl Linoleate
CID 5352860
Linalyl octanoate
CID 61435
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Hexanoic acid, 3,7-dimethyl-2,6-octadienyl ester, (Z)-
CID 12571389
Octanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6365696
Hexadecanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 11246350
Muricadienin
CID 101949818
Phytyl laurate
CID 24837746
Nonanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester
CID 6437207

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-butylcyclohex-2-en-1-yl] decanoate?
The IUPAC name of [(1R)-3-butylcyclohex-2-en-1-yl] decanoate (CID 154714126) is [(1R)-3-butylcyclohex-2-en-1-yl] decanoate.
What is the SMILES notation for [(1R)-3-butylcyclohex-2-en-1-yl] decanoate?
The canonical SMILES for [(1R)-3-butylcyclohex-2-en-1-yl] decanoate is CCCCCCCCCC(=O)O[C@H]1C=C(CCCC)CCC1.
What is the InChIKey of [(1R)-3-butylcyclohex-2-en-1-yl] decanoate?
The InChIKey is DCZHCTKTRJCQSW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H36O2/c1-3-5-7-8-9-10-11-16-20(21)22-19-15-12-14-18(17-19)13-6-4-2/h17,19H,3-16H2,1-2H3/t19-/m1/s1.
What are the key properties of [(1R)-3-butylcyclohex-2-en-1-yl] decanoate?
[(1R)-3-butylcyclohex-2-en-1-yl] decanoate has a molecular weight of 308.51 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-butylcyclohex-2-en-1-yl] decanoate is sourced from PubChem (CID 154714126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).