1-(2-hydroxy-5-methylphenyl)dodecan-1-one

C38H60O4 — CID 158719542

IUPAC1-(2-hydroxy-5-methylphenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1cc(C)ccc1O.CCCCCCCCCCCC(=O)c1cc(C)ccc1O
InChIInChI=1S/2C19H30O2/c2*1-3-4-5-6-7-8-9-10-11-12-18(20)17-15-16(2)13-14-19(17)21/h2*13-15,21H,3-12H2,1-2H3
InChIKeyIJSUYIABQJQKSF-UHFFFAOYSA-N
MW580.89 g/mol
LogP11.61
Rot. Bonds22

About 1-(2-hydroxy-5-methylphenyl)dodecan-1-one

1-(2-hydroxy-5-methylphenyl)dodecan-1-one (PubChem CID 158719542) has the molecular formula C38H60O4 and a molecular weight of 580.89 g/mol. Its IUPAC name is 1-(2-hydroxy-5-methylphenyl)dodecan-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-5-methylphenyl)dodecan-1-one
PubChem CID158719542
Molecular FormulaC38H60O4
Molecular Weight580.89 g/mol
Exact Mass580.45
IUPAC Name1-(2-hydroxy-5-methylphenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1cc(C)ccc1O.CCCCCCCCCCCC(=O)c1cc(C)ccc1O
InChIInChI=1S/2C19H30O2/c2*1-3-4-5-6-7-8-9-10-11-12-18(20)17-15-16(2)13-14-19(17)21/h2*13-15,21H,3-12H2,1-2H3
InChIKeyIJSUYIABQJQKSF-UHFFFAOYSA-N
XLogP11.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.89
LogP ≤ 511.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
1-(2,5-dihydroxyphenyl)dodecan-1-one
CID 14443793
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
1-(5-chloro-2-hydroxyphenyl)octan-1-one
CID 3917734
1-(5-fluoro-2-hydroxyphenyl)octan-1-one
CID 86007473
1-(2-fluoro-5-methylphenyl)decan-1-one
CID 114966456
1-(2-amino-5-methylphenyl)nonan-1-one
CID 116581263
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
1-(5-tert-butyl-2-hydroxyphenyl)dodecan-1-one
CID 5212255
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
1-(2-ethoxy-5-methylphenyl)nonan-1-one
CID 65447426

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-methylphenyl)dodecan-1-one?
The IUPAC name of 1-(2-hydroxy-5-methylphenyl)dodecan-1-one (CID 158719542) is 1-(2-hydroxy-5-methylphenyl)dodecan-1-one.
What is the SMILES notation for 1-(2-hydroxy-5-methylphenyl)dodecan-1-one?
The canonical SMILES for 1-(2-hydroxy-5-methylphenyl)dodecan-1-one is CCCCCCCCCCCC(=O)c1cc(C)ccc1O.CCCCCCCCCCCC(=O)c1cc(C)ccc1O.
What is the InChIKey of 1-(2-hydroxy-5-methylphenyl)dodecan-1-one?
The InChIKey is IJSUYIABQJQKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H30O2/c2*1-3-4-5-6-7-8-9-10-11-12-18(20)17-15-16(2)13-14-19(17)21/h2*13-15,21H,3-12H2,1-2H3.
What are the key properties of 1-(2-hydroxy-5-methylphenyl)dodecan-1-one?
1-(2-hydroxy-5-methylphenyl)dodecan-1-one has a molecular weight of 580.89 g/mol, XLogP of 11.61, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-methylphenyl)dodecan-1-one is sourced from PubChem (CID 158719542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).