(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one

C16H24O — CID 118312408

IUPAC(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
SMILESCC(C)=CCCC1=CCC2C(=O)CCC[C@H]2C1
InChIInChI=1S/C16H24O/c1-12(2)5-3-6-13-9-10-15-14(11-13)7-4-8-16(15)17/h5,9,14-15H,3-4,6-8,10-11H2,1-2H3/t14-,15?/m0/s1
InChIKeyOAIRYJCXICLGMX-MLCCFXAWSA-N
MW232.37 g/mol
LogP4.44
Rot. Bonds3

About (4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one

(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 118312408) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
PubChem CID118312408
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
SMILESCC(C)=CCCC1=CCC2C(=O)CCC[C@H]2C1
InChIInChI=1S/C16H24O/c1-12(2)5-3-6-13-9-10-15-14(11-13)7-4-8-16(15)17/h5,9,14-15H,3-4,6-8,10-11H2,1-2H3/t14-,15?/m0/s1
InChIKeyOAIRYJCXICLGMX-MLCCFXAWSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one (CID 118312408) is (4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one is CC(C)=CCCC1=CCC2C(=O)CCC[C@H]2C1.
What is the InChIKey of (4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is OAIRYJCXICLGMX-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H24O/c1-12(2)5-3-6-13-9-10-15-14(11-13)7-4-8-16(15)17/h5,9,14-15H,3-4,6-8,10-11H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of (4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one?
(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 232.37 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 118312408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).