1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one

C50H88O3 — CID 15726207

IUPAC1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCCCC)cc(C(=O)CCCCCCCCCCCCC)c1
InChIInChI=1S/C50H88O3/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-50(53)47-43-45(48(51)39-36-33-30-27-24-20-17-14-11-8-5-2)42-46(44-47)49(52)40-37-34-31-28-25-21-18-15-12-9-6-3/h42-44H,4-41H2,1-3H3
InChIKeyUTFNIBFOPIPGMO-UHFFFAOYSA-N
MW737.25 g/mol
LogP17.12
Rot. Bonds41

About 1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one

1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one (PubChem CID 15726207) has the molecular formula C50H88O3 and a molecular weight of 737.25 g/mol. Its IUPAC name is 1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one.

Molecular Properties

Compound Name1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
PubChem CID15726207
Molecular FormulaC50H88O3
Molecular Weight737.25 g/mol
Exact Mass736.67
IUPAC Name1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCCCC)cc(C(=O)CCCCCCCCCCCCC)c1
InChIInChI=1S/C50H88O3/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-50(53)47-43-45(48(51)39-36-33-30-27-24-20-17-14-11-8-5-2)42-46(44-47)49(52)40-37-34-31-28-25-21-18-15-12-9-6-3/h42-44H,4-41H2,1-3H3
InChIKeyUTFNIBFOPIPGMO-UHFFFAOYSA-N
XLogP17.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.25
LogP ≤ 517.12
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(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
1-(3,5-dimethoxyphenyl)tridecan-1-one
CID 154094399
1-(4-amino-3,5-dimethylphenyl)octan-1-one
CID 59815155
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(tetradecanoyl)phenyl]hexadecan-1-one?
The IUPAC name of 1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one (CID 15726207) is 1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one.
What is the SMILES notation for 1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one?
The canonical SMILES for 1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)c1cc(C(=O)CCCCCCCCCCCCC)cc(C(=O)CCCCCCCCCCCCC)c1.
What is the InChIKey of 1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one?
The InChIKey is UTFNIBFOPIPGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H88O3/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-50(53)47-43-45(48(51)39-36-33-30-27-24-20-17-14-11-8-5-2)42-46(44-47)49(52)40-37-34-31-28-25-21-18-15-12-9-6-3/h42-44H,4-41H2,1-3H3.
What are the key properties of 1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one?
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one has a molecular weight of 737.25 g/mol, XLogP of 17.12, 41 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one is sourced from PubChem (CID 15726207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).