[(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate

C30H52O3 — CID 23240163

IUPAC[(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1C[C@]2(C)CCCCC2=C(C)C1=O
InChIInChI=1S/C30H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(31)33-27-24-30(3)23-20-19-21-26(30)25(2)29(27)32/h27H,4-24H2,1-3H3/t27?,30-/m0/s1
InChIKeyJCVSMVCJMCPDEP-MILIPEGGSA-N
MW460.74 g/mol
LogP9.03
Rot. Bonds17

About [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate

[(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate (PubChem CID 23240163) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate.

Molecular Properties

Compound Name[(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate
PubChem CID23240163
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name[(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1C[C@]2(C)CCCCC2=C(C)C1=O
InChIInChI=1S/C30H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(31)33-27-24-30(3)23-20-19-21-26(30)25(2)29(27)32/h27H,4-24H2,1-3H3/t27?,30-/m0/s1
InChIKeyJCVSMVCJMCPDEP-MILIPEGGSA-N
XLogP9.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate?
The IUPAC name of [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate (CID 23240163) is [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate.
What is the SMILES notation for [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate?
The canonical SMILES for [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1C[C@]2(C)CCCCC2=C(C)C1=O.
What is the InChIKey of [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate?
The InChIKey is JCVSMVCJMCPDEP-MILIPEGGSA-N. The full InChI is InChI=1S/C30H52O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28(31)33-27-24-30(3)23-20-19-21-26(30)25(2)29(27)32/h27H,4-24H2,1-3H3/t27?,30-/m0/s1.
What are the key properties of [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate?
[(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate has a molecular weight of 460.74 g/mol, XLogP of 9.03, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] octadecanoate is sourced from PubChem (CID 23240163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).