(3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one

C13H20O — CID 134894502

IUPAC(3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one
SMILESC=CCC1C(=O)C[C@@]2(C)CCC[C@@]12C
InChIInChI=1S/C13H20O/c1-4-6-10-11(14)9-12(2)7-5-8-13(10,12)3/h4,10H,1,5-9H2,2-3H3/t10?,12-,13+/m1/s1
InChIKeyYJNCVSRWAZBIBR-SOYIIFOFSA-N
MW192.30 g/mol
LogP3.35
Rot. Bonds2

About (3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one

(3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one (PubChem CID 134894502) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one
PubChem CID134894502
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one
SMILESC=CCC1C(=O)C[C@@]2(C)CCC[C@@]12C
InChIInChI=1S/C13H20O/c1-4-6-10-11(14)9-12(2)7-5-8-13(10,12)3/h4,10H,1,5-9H2,2-3H3/t10?,12-,13+/m1/s1
InChIKeyYJNCVSRWAZBIBR-SOYIIFOFSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-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

(3aS,6aR)-3a,6a-dimethyl-2-oxo-3,4,5,6-tetrahydro-1H-pentalene-1-carbonitrile
CID 131160350
1,1,3,3-tetramethyl-2-prop-2-enylcyclohexane
CID 173414387
2-[(1R,2S,5R)-1,5-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]acetaldehyde
CID 130958351
(3aS,6R,7aS)-7a-hydroxy-3a-methyl-6-propan-2-yl-3-prop-2-enyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 11779991
1,5-dimethylbicyclo[3.2.0]heptan-6-one
CID 71351670
(1S,2R,7R,8R,9S)-8-hydroxy-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-11-one
CID 162623234
2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid
CID 130847340
(1R,4aS,8aS)-1-but-3-enyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 10977819
3,3-dimethyl-5-prop-2-enylcyclohexan-1-one
CID 130030499
cis-(1S,2S)-1,3,3-trimethyl-2-prop-2-enylcyclohexan-1-ol
CID 101364468
(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one
CID 134924832
1,5-dimethyl-8-prop-2-enylbicyclo[3.2.1]octan-8-ol
CID 70541588

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one (CID 134894502) is (3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one is C=CCC1C(=O)C[C@@]2(C)CCC[C@@]12C.
What is the InChIKey of (3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
The InChIKey is YJNCVSRWAZBIBR-SOYIIFOFSA-N. The full InChI is InChI=1S/C13H20O/c1-4-6-10-11(14)9-12(2)7-5-8-13(10,12)3/h4,10H,1,5-9H2,2-3H3/t10?,12-,13+/m1/s1.
What are the key properties of (3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one?
(3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one has a molecular weight of 192.30 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a,6a-dimethyl-1-prop-2-enyl-3,4,5,6-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 134894502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).