(4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one

C14H20O — CID 10987373

IUPAC(4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one
SMILESC=C[C@@]1(C)[C@H](C)CC=C2C(=O)CCC[C@H]21
InChIInChI=1S/C14H20O/c1-4-14(3)10(2)8-9-11-12(14)6-5-7-13(11)15/h4,9-10,12H,1,5-8H2,2-3H3/t10-,12-,14+/m1/s1
InChIKeyOZJXOXKZCSHZSC-QKCSRTOESA-N
MW204.31 g/mol
LogP3.51
Rot. Bonds1

About (4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one

(4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one (PubChem CID 10987373) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one
PubChem CID10987373
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one
SMILESC=C[C@@]1(C)[C@H](C)CC=C2C(=O)CCC[C@H]21
InChIInChI=1S/C14H20O/c1-4-14(3)10(2)8-9-11-12(14)6-5-7-13(11)15/h4,9-10,12H,1,5-8H2,2-3H3/t10-,12-,14+/m1/s1
InChIKeyOZJXOXKZCSHZSC-QKCSRTOESA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethenyl-2,6-dimethylcyclohexan-1-one
CID 12870171
(7aS)-1,2,5,6,7,7a-hexahydroinden-4-one
CID 130737213
trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11651394
2-ethenyl-2,3-dimethylcyclohexan-1-ol
CID 14604704
2-ethenyl-2-hydroxy-3-methylcyclopentan-1-one
CID 130028580
(1S,7R,7aS)-1-hydroxy-2,2,7-trimethyl-5,6,7,7a-tetrahydro-1H-inden-4-one
CID 10104090
(1S,4S,5S,7aR)-5-ethenyl-1,4,5,7a-tetramethyl-2,4,6,7-tetrahydro-1H-indene
CID 163047709
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667
(3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11679968
cis-(2R,3R)-2-hydroxy-3-methyl-2-prop-2-enylcyclohexan-1-one
CID 14470980
(4aR,8aS)-7,8a-dimethyl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 130978861
6-methoxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 70000980

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one?
The IUPAC name of (4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one (CID 10987373) is (4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one.
What is the SMILES notation for (4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one?
The canonical SMILES for (4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one is C=C[C@@]1(C)[C@H](C)CC=C2C(=O)CCC[C@H]21.
What is the InChIKey of (4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one?
The InChIKey is OZJXOXKZCSHZSC-QKCSRTOESA-N. The full InChI is InChI=1S/C14H20O/c1-4-14(3)10(2)8-9-11-12(14)6-5-7-13(11)15/h4,9-10,12H,1,5-8H2,2-3H3/t10-,12-,14+/m1/s1.
What are the key properties of (4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one?
(4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one has a molecular weight of 204.31 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6R)-5-ethenyl-5,6-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one is sourced from PubChem (CID 10987373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).