1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one

C44H76O3 — CID 14160625

IUPAC1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)cc(C(=O)CCCCCCCCCCC)c1
InChIInChI=1S/C44H76O3/c1-4-7-10-13-16-19-20-23-26-29-32-35-44(47)41-37-39(42(45)33-30-27-24-21-17-14-11-8-5-2)36-40(38-41)43(46)34-31-28-25-22-18-15-12-9-6-3/h36-38H,4-35H2,1-3H3
InChIKeyVFUXWTKWRIHPOF-UHFFFAOYSA-N
MW653.09 g/mol
LogP14.78
Rot. Bonds35

About 1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one

1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one (PubChem CID 14160625) has the molecular formula C44H76O3 and a molecular weight of 653.09 g/mol. Its IUPAC name is 1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one.

Molecular Properties

Compound Name1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
PubChem CID14160625
Molecular FormulaC44H76O3
Molecular Weight653.09 g/mol
Exact Mass652.58
IUPAC Name1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)cc(C(=O)CCCCCCCCCCC)c1
InChIInChI=1S/C44H76O3/c1-4-7-10-13-16-19-20-23-26-29-32-35-44(47)41-37-39(42(45)33-30-27-24-21-17-14-11-8-5-2)36-40(38-41)43(46)34-31-28-25-22-18-15-12-9-6-3/h36-38H,4-35H2,1-3H3
InChIKeyVFUXWTKWRIHPOF-UHFFFAOYSA-N
XLogP14.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
1-(4-amino-3,5-dimethylphenyl)octan-1-one
CID 59815155
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-(3-acetylphenyl)nonan-1-one
CID 159969230
1-phenylheptadecan-1-one
CID 577626
1-(3,5-dibromo-4-hydroxyphenyl)hexan-1-one
CID 21284639
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
1-(3-amino-5-bromophenyl)decan-1-one
CID 116597038
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one?
The IUPAC name of 1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one (CID 14160625) is 1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one.
What is the SMILES notation for 1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one?
The canonical SMILES for 1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one is CCCCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCC)cc(C(=O)CCCCCCCCCCC)c1.
What is the InChIKey of 1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one?
The InChIKey is VFUXWTKWRIHPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76O3/c1-4-7-10-13-16-19-20-23-26-29-32-35-44(47)41-37-39(42(45)33-30-27-24-21-17-14-11-8-5-2)36-40(38-41)43(46)34-31-28-25-22-18-15-12-9-6-3/h36-38H,4-35H2,1-3H3.
What are the key properties of 1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one?
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one has a molecular weight of 653.09 g/mol, XLogP of 14.78, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one is sourced from PubChem (CID 14160625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).