(2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one

C15H24O2 — CID 163074360

IUPAC(2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
SMILESC=C(CCC=C(C)C)[C@@H]1CC(=O)[C@@H](C)C[C@@H]1O
InChIInChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,12-13,15,17H,3,5,7-9H2,1-2,4H3/t12-,13-,15-/m0/s1
InChIKeyQCVXGVVLXAANDD-YDHLFZDLSA-N
MW236.35 g/mol
LogP3.27
Rot. Bonds4

About (2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one

(2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one (PubChem CID 163074360) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
PubChem CID163074360
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
SMILESC=C(CCC=C(C)C)[C@@H]1CC(=O)[C@@H](C)C[C@@H]1O
InChIInChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,12-13,15,17H,3,5,7-9H2,1-2,4H3/t12-,13-,15-/m0/s1
InChIKeyQCVXGVVLXAANDD-YDHLFZDLSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.27
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 (2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one?
The IUPAC name of (2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one (CID 163074360) is (2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one.
What is the SMILES notation for (2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one?
The canonical SMILES for (2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one is C=C(CCC=C(C)C)[C@@H]1CC(=O)[C@@H](C)C[C@@H]1O.
What is the InChIKey of (2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one?
The InChIKey is QCVXGVVLXAANDD-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,12-13,15,17H,3,5,7-9H2,1-2,4H3/t12-,13-,15-/m0/s1.
What are the key properties of (2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one?
(2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one is sourced from PubChem (CID 163074360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).