(1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one

C14H20O — CID 57343276

IUPAC(1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC(=O)[C@]3(C)C[C@]123
InChIInChI=1S/C14H20O/c1-9(2)10-5-6-12(3)7-11(15)13(4)8-14(10,12)13/h10H,1,5-8H2,2-4H3/t10-,12-,13-,14-/m0/s1
InChIKeyXFSDLXLOIFMLMA-PYJNHQTQSA-N
MW204.31 g/mol
LogP3.35
Rot. Bonds1

About (1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one

(1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one (PubChem CID 57343276) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one.

Molecular Properties

Compound Name(1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one
PubChem CID57343276
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one
SMILESC=C(C)[C@@H]1CC[C@@]2(C)CC(=O)[C@]3(C)C[C@]123
InChIInChI=1S/C14H20O/c1-9(2)10-5-6-12(3)7-11(15)13(4)8-14(10,12)13/h10H,1,5-8H2,2-4H3/t10-,12-,13-,14-/m0/s1
InChIKeyXFSDLXLOIFMLMA-PYJNHQTQSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-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

2,2-dimethyl-3-prop-1-en-2-ylcyclohexan-1-one
CID 89031619
3-[(1S,2S,4aR,4bR,6aS,10aR,12aS)-1,4a,6a,9,9,10a-hexamethyl-8-oxo-2-prop-1-en-2-yl-2,3,4,4b,5,6,7,10,12,12a-decahydrochrysen-1-yl]propanoic acid
CID 162911349
1,5-dimethylbicyclo[3.2.0]heptan-6-one
CID 71351670
(4S,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 24816379
(4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol
CID 165067234
trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate
CID 102361775
(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one
CID 53309863
2,4,4-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 154599837
1-methyl-2-prop-1-en-2-ylcyclopentane-1-sulfonic acid
CID 174492180
(4aR,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 176717256
(1R,4S,5S,6R)-6-but-3-enyl-1,5-dimethyl-4-prop-1-en-2-yl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 11403094
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 155018164

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one?
The IUPAC name of (1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one (CID 57343276) is (1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one.
What is the SMILES notation for (1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one?
The canonical SMILES for (1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one is C=C(C)[C@@H]1CC[C@@]2(C)CC(=O)[C@]3(C)C[C@]123.
What is the InChIKey of (1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one?
The InChIKey is XFSDLXLOIFMLMA-PYJNHQTQSA-N. The full InChI is InChI=1S/C14H20O/c1-9(2)10-5-6-12(3)7-11(15)13(4)8-14(10,12)13/h10H,1,5-8H2,2-4H3/t10-,12-,13-,14-/m0/s1.
What are the key properties of (1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one?
(1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one has a molecular weight of 204.31 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,9S)-3,6-dimethyl-9-prop-1-en-2-yltricyclo[4.3.0.01,3]nonan-4-one is sourced from PubChem (CID 57343276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).