4-phenyldodecanoic acid

C18H28O2 — CID 67722235

IUPAC4-phenyldodecanoic acid
SMILESCCCCCCCCC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C18H28O2/c1-2-3-4-5-6-8-13-17(14-15-18(19)20)16-11-9-7-10-12-16/h7,9-12,17H,2-6,8,13-15H2,1H3,(H,19,20)
InChIKeyVHOHKTKJRHAIQV-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.39
Rot. Bonds11

About 4-phenyldodecanoic acid

4-phenyldodecanoic acid (PubChem CID 67722235) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-phenyldodecanoic acid.

Molecular Properties

Compound Name4-phenyldodecanoic acid
PubChem CID67722235
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name4-phenyldodecanoic acid
SMILESCCCCCCCCC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C18H28O2/c1-2-3-4-5-6-8-13-17(14-15-18(19)20)16-11-9-7-10-12-16/h7,9-12,17H,2-6,8,13-15H2,1H3,(H,19,20)
InChIKeyVHOHKTKJRHAIQV-UHFFFAOYSA-N
XLogP5.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.39
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

11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
2-hydroxy-6-phenylundecan-3-one
CID 139924429
barium(2+);bis(7-phenyloctadecanoate)
CID 101320086
3-phenylundecan-1-ol
CID 101150144
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385
4-(4-sulfophenyl)nonanoic acid
CID 102210354
5-phenylnonanedioic acid
CID 54103206
10-phenyltetradecan-5-ylbenzene
CID 22891787
calcium bis(14-phenyloctadecanoate)
CID 101320116

Frequently Asked Questions

What is the IUPAC name of 4-phenyldodecanoic acid?
The IUPAC name of 4-phenyldodecanoic acid (CID 67722235) is 4-phenyldodecanoic acid.
What is the SMILES notation for 4-phenyldodecanoic acid?
The canonical SMILES for 4-phenyldodecanoic acid is CCCCCCCCC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-phenyldodecanoic acid?
The InChIKey is VHOHKTKJRHAIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-2-3-4-5-6-8-13-17(14-15-18(19)20)16-11-9-7-10-12-16/h7,9-12,17H,2-6,8,13-15H2,1H3,(H,19,20).
What are the key properties of 4-phenyldodecanoic acid?
4-phenyldodecanoic acid has a molecular weight of 276.42 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyldodecanoic acid is sourced from PubChem (CID 67722235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).