1-(4-tetradecanoylphenyl)tetradecan-1-one

C34H58O2 — CID 59518381

IUPAC1-(4-tetradecanoylphenyl)tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)c1ccc(C(=O)CCCCCCCCCCCCC)cc1
InChIInChI=1S/C34H58O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(35)31-27-29-32(30-28-31)34(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3
InChIKeyDLTBHWORPAQTKS-UHFFFAOYSA-N
MW498.84 g/mol
LogP11.45
Rot. Bonds26

About 1-(4-tetradecanoylphenyl)tetradecan-1-one

1-(4-tetradecanoylphenyl)tetradecan-1-one (PubChem CID 59518381) has the molecular formula C34H58O2 and a molecular weight of 498.84 g/mol. Its IUPAC name is 1-(4-tetradecanoylphenyl)tetradecan-1-one.

Molecular Properties

Compound Name1-(4-tetradecanoylphenyl)tetradecan-1-one
PubChem CID59518381
Molecular FormulaC34H58O2
Molecular Weight498.84 g/mol
Exact Mass498.44
IUPAC Name1-(4-tetradecanoylphenyl)tetradecan-1-one
SMILESCCCCCCCCCCCCCC(=O)c1ccc(C(=O)CCCCCCCCCCCCC)cc1
InChIInChI=1S/C34H58O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(35)31-27-29-32(30-28-31)34(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3
InChIKeyDLTBHWORPAQTKS-UHFFFAOYSA-N
XLogP11.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-phenylheptadecan-1-one
CID 577626
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
1-(4-propylphenyl)decan-1-one
CID 65449493
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
methyl 4-nonanoylbenzoate
CID 70923237

Frequently Asked Questions

What is the IUPAC name of 1-(4-tetradecanoylphenyl)tetradecan-1-one?
The IUPAC name of 1-(4-tetradecanoylphenyl)tetradecan-1-one (CID 59518381) is 1-(4-tetradecanoylphenyl)tetradecan-1-one.
What is the SMILES notation for 1-(4-tetradecanoylphenyl)tetradecan-1-one?
The canonical SMILES for 1-(4-tetradecanoylphenyl)tetradecan-1-one is CCCCCCCCCCCCCC(=O)c1ccc(C(=O)CCCCCCCCCCCCC)cc1.
What is the InChIKey of 1-(4-tetradecanoylphenyl)tetradecan-1-one?
The InChIKey is DLTBHWORPAQTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(35)31-27-29-32(30-28-31)34(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30H,3-26H2,1-2H3.
What are the key properties of 1-(4-tetradecanoylphenyl)tetradecan-1-one?
1-(4-tetradecanoylphenyl)tetradecan-1-one has a molecular weight of 498.84 g/mol, XLogP of 11.45, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tetradecanoylphenyl)tetradecan-1-one is sourced from PubChem (CID 59518381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).