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

C15H22O2 — CID 101234104

IUPAC(4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
SMILESC=C(CCC=C(C)C)[C@@H]1CC(=O)C(C)=C[C@H]1O
InChIInChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,13,15,17H,3,5,7,9H2,1-2,4H3/t13-,15+/m0/s1
InChIKeyOCULPYOOSGFLRB-DZGCQCFKSA-N
MW234.34 g/mol
LogP3.19
Rot. Bonds4

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

(4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one (PubChem CID 101234104) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
PubChem CID101234104
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
SMILESC=C(CCC=C(C)C)[C@@H]1CC(=O)C(C)=C[C@H]1O
InChIInChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,13,15,17H,3,5,7,9H2,1-2,4H3/t13-,15+/m0/s1
InChIKeyOCULPYOOSGFLRB-DZGCQCFKSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one with MolForge

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Related Compounds

4-Hydroxy-3,5,5-Trimethylcyclohex-2-Enone
CID 566734
trans-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429209
Bisacurone
CID 14287397
Desoxo-Narchinol A
CID 56835056
cis-5-Hydroxy-p-menth-1(6)-en-2-one
CID 6429208
5-Hydroxy-p-menth-6-en-2-one
CID 14106048
3-Hydroxy-p-mentha-1,8-dien-7-al
CID 85247137
6-(4,5-Dihydroxy-4-methylcyclohex-2-EN-1-YL)-2-methylhept-2-EN-4-one
CID 14287395
Phorbin A
CID 71578201
Narchinol B
CID 56835095
Litseaverticillol H
CID 6478030
(3S,4S)-3-hydroxy-4-propan-2-ylcyclohexene-1-carbaldehyde
CID 9989621

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one (CID 101234104) is (4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one is C=C(CCC=C(C)C)[C@@H]1CC(=O)C(C)=C[C@H]1O.
What is the InChIKey of (4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one?
The InChIKey is OCULPYOOSGFLRB-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,13,15,17H,3,5,7,9H2,1-2,4H3/t13-,15+/m0/s1.
What are the key properties of (4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one?
(4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 101234104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).