1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

C15H24O2 — CID 162987530

IUPAC1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCC(C)=C1CC2(C)C(C)CCCC2C(O)C1=O
InChIInChI=1S/C15H24O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10,12,14,17H,5-8H2,1-4H3
InChIKeyRQNTUHIZYNFVBE-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds

About 1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 162987530) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID162987530
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCC(C)=C1CC2(C)C(C)CCCC2C(O)C1=O
InChIInChI=1S/C15H24O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10,12,14,17H,5-8H2,1-4H3
InChIKeyRQNTUHIZYNFVBE-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of 1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 162987530) is 1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for 1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for 1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is CC(C)=C1CC2(C)C(C)CCCC2C(O)C1=O.
What is the InChIKey of 1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is RQNTUHIZYNFVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-8-15(4)10(3)6-5-7-12(15)14(17)13(11)16/h10,12,14,17H,5-8H2,1-4H3.
What are the key properties of 1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 162987530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).