(2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one

C14H24O2 — CID 146683370

IUPAC(2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one
SMILESCCCC(=O)C[C@@H](C)[C@H]1C=C[C@](C)(O)CC1
InChIInChI=1S/C14H24O2/c1-4-5-13(15)10-11(2)12-6-8-14(3,16)9-7-12/h6,8,11-12,16H,4-5,7,9-10H2,1-3H3/t11-,12+,14+/m1/s1
InChIKeyORURTTPKMLIRJU-DYEKYZERSA-N
MW224.34 g/mol
LogP3.10
Rot. Bonds5

About (2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one

(2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one (PubChem CID 146683370) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one.

Molecular Properties

Compound Name(2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one
PubChem CID146683370
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one
SMILESCCCC(=O)C[C@@H](C)[C@H]1C=C[C@](C)(O)CC1
InChIInChI=1S/C14H24O2/c1-4-5-13(15)10-11(2)12-6-8-14(3,16)9-7-12/h6,8,11-12,16H,4-5,7,9-10H2,1-3H3/t11-,12+,14+/m1/s1
InChIKeyORURTTPKMLIRJU-DYEKYZERSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one?
The IUPAC name of (2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one (CID 146683370) is (2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one.
What is the SMILES notation for (2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one?
The canonical SMILES for (2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one is CCCC(=O)C[C@@H](C)[C@H]1C=C[C@](C)(O)CC1.
What is the InChIKey of (2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one?
The InChIKey is ORURTTPKMLIRJU-DYEKYZERSA-N. The full InChI is InChI=1S/C14H24O2/c1-4-5-13(15)10-11(2)12-6-8-14(3,16)9-7-12/h6,8,11-12,16H,4-5,7,9-10H2,1-3H3/t11-,12+,14+/m1/s1.
What are the key properties of (2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one?
(2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one has a molecular weight of 224.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,4R)-4-hydroxy-4-methylcyclohex-2-en-1-yl]heptan-4-one is sourced from PubChem (CID 146683370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).