3,4,4a,5-tetrahydro-2H-naphthalen-1-one

C10H12O — CID 14148769

IUPAC3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESO=C1CCCC2CC=CC=C12
InChIInChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,6,8H,3-5,7H2
InChIKeyQFNABHBYVSJWLO-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.24
Rot. Bonds

About 3,4,4a,5-tetrahydro-2H-naphthalen-1-one

3,4,4a,5-tetrahydro-2H-naphthalen-1-one (PubChem CID 14148769) has the molecular formula C10H12O and a molecular weight of 148.21 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name3,4,4a,5-tetrahydro-2H-naphthalen-1-one
PubChem CID14148769
Molecular FormulaC10H12O
Molecular Weight148.21 g/mol
Exact Mass148.09
IUPAC Name3,4,4a,5-tetrahydro-2H-naphthalen-1-one
SMILESO=C1CCCC2CC=CC=C12
InChIInChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,6,8H,3-5,7H2
InChIKeyQFNABHBYVSJWLO-UHFFFAOYSA-N
XLogP2.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The IUPAC name of 3,4,4a,5-tetrahydro-2H-naphthalen-1-one (CID 14148769) is 3,4,4a,5-tetrahydro-2H-naphthalen-1-one.
What is the SMILES notation for 3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The canonical SMILES for 3,4,4a,5-tetrahydro-2H-naphthalen-1-one is O=C1CCCC2CC=CC=C12.
What is the InChIKey of 3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
The InChIKey is QFNABHBYVSJWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,6,8H,3-5,7H2.
What are the key properties of 3,4,4a,5-tetrahydro-2H-naphthalen-1-one?
3,4,4a,5-tetrahydro-2H-naphthalen-1-one has a molecular weight of 148.21 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydro-2H-naphthalen-1-one is sourced from PubChem (CID 14148769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).