3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

C10H14O — CID 572673

IUPAC3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESO=C1CCC2=C(CCCC2)C1
InChIInChI=1S/C10H14O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H2
InChIKeyKMEDIOVHRDQREA-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.61
Rot. Bonds

About 3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 572673) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID572673
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESO=C1CCC2=C(CCCC2)C1
InChIInChI=1S/C10H14O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H2
InChIKeyKMEDIOVHRDQREA-UHFFFAOYSA-N
XLogP2.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.61
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 3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of 3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (CID 572673) is 3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for 3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for 3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is O=C1CCC2=C(CCCC2)C1.
What is the InChIKey of 3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is KMEDIOVHRDQREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H2.
What are the key properties of 3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 150.22 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 572673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).