(2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one

C12H20O2 — CID 102505765

IUPAC(2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one
SMILESC=C[C@H](C(C)C)[C@]1(O)CCCCC1=O
InChIInChI=1S/C12H20O2/c1-4-10(9(2)3)12(14)8-6-5-7-11(12)13/h4,9-10,14H,1,5-8H2,2-3H3/t10-,12-/m1/s1
InChIKeyNDACBUWGSCCHFU-ZYHUDNBSSA-N
MW196.29 g/mol
LogP2.32
Rot. Bonds3

About (2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one

(2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one (PubChem CID 102505765) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one
PubChem CID102505765
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one
SMILESC=C[C@H](C(C)C)[C@]1(O)CCCCC1=O
InChIInChI=1S/C12H20O2/c1-4-10(9(2)3)12(14)8-6-5-7-11(12)13/h4,9-10,14H,1,5-8H2,2-3H3/t10-,12-/m1/s1
InChIKeyNDACBUWGSCCHFU-ZYHUDNBSSA-N
XLogP2.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one?
The IUPAC name of (2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one (CID 102505765) is (2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one is C=C[C@H](C(C)C)[C@]1(O)CCCCC1=O.
What is the InChIKey of (2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one?
The InChIKey is NDACBUWGSCCHFU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-10(9(2)3)12(14)8-6-5-7-11(12)13/h4,9-10,14H,1,5-8H2,2-3H3/t10-,12-/m1/s1.
What are the key properties of (2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one?
(2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-2-[(3S)-4-methylpent-1-en-3-yl]cyclohexan-1-one is sourced from PubChem (CID 102505765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).