1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one

C30H50O4 — CID 44588789

IUPAC1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1O
InChIInChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-19-21-27(31)25-23-26(30(34)24-29(25)33)28(32)22-20-18-16-14-12-10-8-6-4-2/h23-24,33-34H,3-22H2,1-2H3
InChIKeyWUVPXYNLBRCQBZ-UHFFFAOYSA-N
MW474.73 g/mol
LogP9.31
Rot. Bonds22

About 1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one

1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one (PubChem CID 44588789) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one.

Molecular Properties

Compound Name1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
PubChem CID44588789
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1O
InChIInChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-19-21-27(31)25-23-26(30(34)24-29(25)33)28(32)22-20-18-16-14-12-10-8-6-4-2/h23-24,33-34H,3-22H2,1-2H3
InChIKeyWUVPXYNLBRCQBZ-UHFFFAOYSA-N
XLogP9.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 59.31
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-(2,5-dihydroxyphenyl)dodecan-1-one
CID 14443793
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
1-(5-chloro-2-hydroxyphenyl)octan-1-one
CID 3917734
1-(5-fluoro-2-hydroxyphenyl)octan-1-one
CID 86007473
1-(5-tert-butyl-2-hydroxyphenyl)dodecan-1-one
CID 5212255
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
4-decanoyl-2-hydroxybenzoic acid
CID 139775580
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207

Frequently Asked Questions

What is the IUPAC name of 1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one?
The IUPAC name of 1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one (CID 44588789) is 1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one.
What is the SMILES notation for 1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one?
The canonical SMILES for 1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one is CCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)c(O)cc1O.
What is the InChIKey of 1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one?
The InChIKey is WUVPXYNLBRCQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-19-21-27(31)25-23-26(30(34)24-29(25)33)28(32)22-20-18-16-14-12-10-8-6-4-2/h23-24,33-34H,3-22H2,1-2H3.
What are the key properties of 1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one?
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one has a molecular weight of 474.73 g/mol, XLogP of 9.31, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one is sourced from PubChem (CID 44588789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).