2,2-dibenzyltetradecanoic acid

C28H40O2 — CID 174897332

IUPAC2,2-dibenzyltetradecanoic acid
SMILESCCCCCCCCCCCCC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H40O2/c1-2-3-4-5-6-7-8-9-10-17-22-28(27(29)30,23-25-18-13-11-14-19-25)24-26-20-15-12-16-21-26/h11-16,18-21H,2-10,17,22-24H2,1H3,(H,29,30)
InChIKeySQDQCDRHKALCDY-UHFFFAOYSA-N
MW408.63 g/mol
LogP7.85
Rot. Bonds16

About 2,2-dibenzyltetradecanoic acid

2,2-dibenzyltetradecanoic acid (PubChem CID 174897332) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 2,2-dibenzyltetradecanoic acid.

Molecular Properties

Compound Name2,2-dibenzyltetradecanoic acid
PubChem CID174897332
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name2,2-dibenzyltetradecanoic acid
SMILESCCCCCCCCCCCCC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H40O2/c1-2-3-4-5-6-7-8-9-10-17-22-28(27(29)30,23-25-18-13-11-14-19-25)24-26-20-15-12-16-21-26/h11-16,18-21H,2-10,17,22-24H2,1H3,(H,29,30)
InChIKeySQDQCDRHKALCDY-UHFFFAOYSA-N
XLogP7.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-3-decyltridecan-2-one
CID 21201320
2-benzyl-2-decyl-4-methylhexadecanoic acid
CID 170305051
2,2-dibenzylnonanedioic acid
CID 54417441
2-benzyl-2-pentylpropanedioic acid
CID 141045476
5-amino-2,2-dibenzylpentanoic acid
CID 175429444
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
8-benzylpentadecan-8-ol
CID 13016086
2-butyl-2-ethylnonanoic acid
CID 57042574

Frequently Asked Questions

What is the IUPAC name of 2,2-dibenzyltetradecanoic acid?
The IUPAC name of 2,2-dibenzyltetradecanoic acid (CID 174897332) is 2,2-dibenzyltetradecanoic acid.
What is the SMILES notation for 2,2-dibenzyltetradecanoic acid?
The canonical SMILES for 2,2-dibenzyltetradecanoic acid is CCCCCCCCCCCCC(Cc1ccccc1)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2,2-dibenzyltetradecanoic acid?
The InChIKey is SQDQCDRHKALCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2/c1-2-3-4-5-6-7-8-9-10-17-22-28(27(29)30,23-25-18-13-11-14-19-25)24-26-20-15-12-16-21-26/h11-16,18-21H,2-10,17,22-24H2,1H3,(H,29,30).
What are the key properties of 2,2-dibenzyltetradecanoic acid?
2,2-dibenzyltetradecanoic acid has a molecular weight of 408.63 g/mol, XLogP of 7.85, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibenzyltetradecanoic acid is sourced from PubChem (CID 174897332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).