hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one

C24H40O3 — CID 145304643

IUPAChexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one
SMILESCCCCCC.CCCCCCCC(=O)c1c(O)cc(C)cc1CC(C)=O
InChIInChI=1S/C18H26O3.C6H14/c1-4-5-6-7-8-9-16(20)18-15(12-14(3)19)10-13(2)11-17(18)21;1-3-5-6-4-2/h10-11,21H,4-9,12H2,1-3H3;3-6H2,1-2H3
InChIKeyNCTRQTPCFHAJDM-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.96
Rot. Bonds12

About hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one

hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one (PubChem CID 145304643) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one.

Molecular Properties

Compound Namehexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one
PubChem CID145304643
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Namehexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one
SMILESCCCCCC.CCCCCCCC(=O)c1c(O)cc(C)cc1CC(C)=O
InChIInChI=1S/C18H26O3.C6H14/c1-4-5-6-7-8-9-16(20)18-15(12-14(3)19)10-13(2)11-17(18)21;1-3-5-6-4-2/h10-11,21H,4-9,12H2,1-3H3;3-6H2,1-2H3
InChIKeyNCTRQTPCFHAJDM-UHFFFAOYSA-N
XLogP6.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
CID 10589878
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
pentyl 2-(3,5-dihydroxy-2-nonanoylphenyl)acetate
CID 67448541
3-hexanoyl-4-hydroxy-6-methylpyran-2-one
CID 54721834
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
2-methyl-2-[5-oxo-5-(2,4,6-trimethylphenyl)pentyl]dodecanoic acid
CID 159864700
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
CID 14873632
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625

Frequently Asked Questions

What is the IUPAC name of hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one?
The IUPAC name of hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one (CID 145304643) is hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one.
What is the SMILES notation for hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one?
The canonical SMILES for hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one is CCCCCC.CCCCCCCC(=O)c1c(O)cc(C)cc1CC(C)=O.
What is the InChIKey of hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one?
The InChIKey is NCTRQTPCFHAJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3.C6H14/c1-4-5-6-7-8-9-16(20)18-15(12-14(3)19)10-13(2)11-17(18)21;1-3-5-6-4-2/h10-11,21H,4-9,12H2,1-3H3;3-6H2,1-2H3.
What are the key properties of hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one?
hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one has a molecular weight of 376.58 g/mol, XLogP of 6.96, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one is sourced from PubChem (CID 145304643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).