(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol

C15H28O — CID 171347183

IUPAC(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol
SMILESCC1=CC[C@@H]([C@@](C)(O)CCCC(C)C)CC1
InChIInChI=1S/C15H28O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h7,12,14,16H,5-6,8-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyWYANSOIENDYDCG-CABCVRRESA-N
MW224.39 g/mol
LogP4.31
Rot. Bonds5

About (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol

(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol (PubChem CID 171347183) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol.

Molecular Properties

Compound Name(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol
PubChem CID171347183
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol
SMILESCC1=CC[C@@H]([C@@](C)(O)CCCC(C)C)CC1
InChIInChI=1S/C15H28O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h7,12,14,16H,5-6,8-11H2,1-4H3/t14-,15+/m1/s1
InChIKeyWYANSOIENDYDCG-CABCVRRESA-N
XLogP4.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol?
The IUPAC name of (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol (CID 171347183) is (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol.
What is the SMILES notation for (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol?
The canonical SMILES for (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol is CC1=CC[C@@H]([C@@](C)(O)CCCC(C)C)CC1.
What is the InChIKey of (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol?
The InChIKey is WYANSOIENDYDCG-CABCVRRESA-N. The full InChI is InChI=1S/C15H28O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h7,12,14,16H,5-6,8-11H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol?
(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol has a molecular weight of 224.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]heptan-2-ol is sourced from PubChem (CID 171347183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).