2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile

C19H27NO — CID 580259

IUPAC2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile
SMILESC=CCCC1CC2(C)C3CCCCC3C(C)(C#N)C2C1=O
InChIInChI=1S/C19H27NO/c1-4-5-8-13-11-18(2)14-9-6-7-10-15(14)19(3,12-20)17(18)16(13)21/h4,13-15,17H,1,5-11H2,2-3H3
InChIKeyDTWVGYWZXMDVGK-UHFFFAOYSA-N
MW285.43 g/mol
LogP4.51
Rot. Bonds3

About 2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile

2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile (PubChem CID 580259) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile.

Molecular Properties

Compound Name2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile
PubChem CID580259
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile
SMILESC=CCCC1CC2(C)C3CCCCC3C(C)(C#N)C2C1=O
InChIInChI=1S/C19H27NO/c1-4-5-8-13-11-18(2)14-9-6-7-10-15(14)19(3,12-20)17(18)16(13)21/h4,13-15,17H,1,5-11H2,2-3H3
InChIKeyDTWVGYWZXMDVGK-UHFFFAOYSA-N
XLogP4.51
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one
CID 86338735
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CID 10443046
2-but-3-enyl-7-oxocycloheptane-1-carbonitrile
CID 101264907
ethyl 3-but-3-enyl-2-oxocyclohexane-1-carboxylate
CID 14611061
6-but-3-enyl-1,4-dioxecane-5,10-dione
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(1R,4aS,8aS)-1-but-3-enyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 10977819
2-oxo-7-pent-4-enylcycloheptane-1-carbonitrile
CID 72661962
(1R,6S)-4,4,7-trimethyl-2-oxobicyclo[4.2.0]octane-7-carbonitrile
CID 101193344
6-but-3-enylcyclohex-2-en-1-one
CID 130026692
but-3-enylcyclododecane
CID 54074675
2-but-3-enyl-4-tert-butylcyclohexan-1-one
CID 13032700
4-O-[(1S,2S)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate;4-O-[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl] 1-O-methyl (2S)-2-cyclopentylbutanedioate
CID 160622548

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile?
The IUPAC name of 2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile (CID 580259) is 2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile.
What is the SMILES notation for 2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile?
The canonical SMILES for 2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile is C=CCCC1CC2(C)C3CCCCC3C(C)(C#N)C2C1=O.
What is the InChIKey of 2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile?
The InChIKey is DTWVGYWZXMDVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-4-5-8-13-11-18(2)14-9-6-7-10-15(14)19(3,12-20)17(18)16(13)21/h4,13-15,17H,1,5-11H2,2-3H3.
What are the key properties of 2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile?
2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile has a molecular weight of 285.43 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-4,8b-dimethyl-3-oxo-2,3a,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[a]indene-4-carbonitrile is sourced from PubChem (CID 580259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).