2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile

C15H25NO — CID 56593751

IUPAC2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile
SMILESC=C(C)CCC[C@]1(C)[C@H](O)CC[C@@]1(C)CC#N
InChIInChI=1S/C15H25NO/c1-12(2)6-5-8-15(4)13(17)7-9-14(15,3)10-11-16/h13,17H,1,5-10H2,2-4H3/t13-,14+,15-/m1/s1
InChIKeyJHDKUCSSCSXXSW-QLFBSQMISA-N
MW235.37 g/mol
LogP3.81
Rot. Bonds5

About 2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile

2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile (PubChem CID 56593751) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile
PubChem CID56593751
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile
SMILESC=C(C)CCC[C@]1(C)[C@H](O)CC[C@@]1(C)CC#N
InChIInChI=1S/C15H25NO/c1-12(2)6-5-8-15(4)13(17)7-9-14(15,3)10-11-16/h13,17H,1,5-10H2,2-4H3/t13-,14+,15-/m1/s1
InChIKeyJHDKUCSSCSXXSW-QLFBSQMISA-N
XLogP3.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,7-dimethyl-7-(4-methylpent-4-enyl)tricyclo[2.2.1.02,6]heptane
CID 57227275
3-methyl-1-(3-methylbut-3-enyl)cyclopentane-1-carbonitrile
CID 130514235
2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile
CID 114470226
4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile
CID 10355401
1-methyl-5-(4-methylpent-4-enyl)cyclooctane
CID 123906241
(3E)-3,7-dimethylocta-3,7-dienenitrile
CID 6441547
2-(1,2-dihydroxycyclopentyl)acetonitrile
CID 130142856
1-(cyanomethyl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 10725971
(1S,4R,4aR,5R,6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene-1,5-diol
CID 54754034
2,7-dimethylocta-1,7-diene;hydron
CID 174323451
2,14-dimethylpentadeca-1,14-diene
CID 123962057
(3S)-3-(2-hydroxyethyl)-2,2,3-trimethylcyclopentane-1-carbonitrile
CID 143972024

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile?
The IUPAC name of 2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile (CID 56593751) is 2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile.
What is the SMILES notation for 2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile?
The canonical SMILES for 2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile is C=C(C)CCC[C@]1(C)[C@H](O)CC[C@@]1(C)CC#N.
What is the InChIKey of 2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile?
The InChIKey is JHDKUCSSCSXXSW-QLFBSQMISA-N. The full InChI is InChI=1S/C15H25NO/c1-12(2)6-5-8-15(4)13(17)7-9-14(15,3)10-11-16/h13,17H,1,5-10H2,2-4H3/t13-,14+,15-/m1/s1.
What are the key properties of 2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile?
2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile has a molecular weight of 235.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R)-3-hydroxy-1,2-dimethyl-2-(4-methylpent-4-enyl)cyclopentyl]acetonitrile is sourced from PubChem (CID 56593751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).