(4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one

C12H18O — CID 130831423

IUPAC(4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one
SMILESC[C@]12CCC=C[C@@]1(C)CC(=O)CC2
InChIInChI=1S/C12H18O/c1-11-6-3-4-7-12(11,2)9-10(13)5-8-11/h4,7H,3,5-6,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyKBSAHKQSDHJXBL-NEPJUHHUSA-N
MW178.27 g/mol
LogP3.10
Rot. Bonds

About (4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one

(4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one (PubChem CID 130831423) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one
PubChem CID130831423
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one
SMILESC[C@]12CCC=C[C@@]1(C)CC(=O)CC2
InChIInChI=1S/C12H18O/c1-11-6-3-4-7-12(11,2)9-10(13)5-8-11/h4,7H,3,5-6,8-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyKBSAHKQSDHJXBL-NEPJUHHUSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8aR)-4a,8a-dimethyl-1,2,3,4,5,6-hexahydronaphthalene
CID 14339064
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CID 131204388
(3R)-3-methyl-3-(2-methyl-1,3-benzodioxol-2-yl)cyclopentan-1-one
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CID 130987784
(3S)-3-methyl-3-propylcyclopentan-1-one
CID 171036794
3-methyl-3-prop-2-enylcyclopentan-1-one
CID 10034694
(1R)-1-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11007903
4,4-difluoro-3,3-dimethylcyclohexan-1-one
CID 156528016
3,3-bis(4-methylphenyl)cyclopentan-1-one
CID 58095636
4,4,7,7-tetramethylcyclononan-1-one
CID 21241719
potassium trifluoro-(1-methyl-3-oxocyclopentyl)boranuide
CID 154710074
3-[(1-ethylimidazol-2-yl)methyl]-3-methylcyclopentan-1-one
CID 116538582

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one (CID 130831423) is (4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one is C[C@]12CCC=C[C@@]1(C)CC(=O)CC2.
What is the InChIKey of (4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one?
The InChIKey is KBSAHKQSDHJXBL-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H18O/c1-11-6-3-4-7-12(11,2)9-10(13)5-8-11/h4,7H,3,5-6,8-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one?
(4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one has a molecular weight of 178.27 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4a,8a-dimethyl-3,4,5,6-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 130831423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).