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

C18H28O3 — CID 23240162

IUPAC[(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] hexanoate
SMILESCCCCCC(=O)OC1C[C@]2(C)CCCCC2=C(C)C1=O
InChIInChI=1S/C18H28O3/c1-4-5-6-10-16(19)21-15-12-18(3)11-8-7-9-14(18)13(2)17(15)20/h15H,4-12H2,1-3H3/t15?,18-/m0/s1
InChIKeyBGKPUMDBGZWKCF-PKHIMPSTSA-N
MW292.42 g/mol
LogP4.35
Rot. Bonds5

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

[(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] hexanoate (PubChem CID 23240162) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] hexanoate.

Molecular Properties

Compound Name[(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] hexanoate
PubChem CID23240162
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name[(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] hexanoate
SMILESCCCCCC(=O)OC1C[C@]2(C)CCCCC2=C(C)C1=O
InChIInChI=1S/C18H28O3/c1-4-5-6-10-16(19)21-15-12-18(3)11-8-7-9-14(18)13(2)17(15)20/h15H,4-12H2,1-3H3/t15?,18-/m0/s1
InChIKeyBGKPUMDBGZWKCF-PKHIMPSTSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.35
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] hexanoate?
The IUPAC name of [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] hexanoate (CID 23240162) is [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] hexanoate.
What is the SMILES notation for [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] hexanoate?
The canonical SMILES for [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] hexanoate is CCCCCC(=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] hexanoate?
The InChIKey is BGKPUMDBGZWKCF-PKHIMPSTSA-N. The full InChI is InChI=1S/C18H28O3/c1-4-5-6-10-16(19)21-15-12-18(3)11-8-7-9-14(18)13(2)17(15)20/h15H,4-12H2,1-3H3/t15?,18-/m0/s1.
What are the key properties of [(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] hexanoate?
[(8aS)-4,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl] hexanoate has a molecular weight of 292.42 g/mol, XLogP of 4.35, 5 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] hexanoate is sourced from PubChem (CID 23240162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).