3-[4-[(E)-non-1-enyl]phenyl]propanoic acid

C18H26O2 — CID 67913718

IUPAC3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
SMILESCCCCCCC/C=C/c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)14-15-18(19)20/h8-13H,2-7,14-15H2,1H3,(H,19,20)/b9-8+
InChIKeyGKTSHPQMQSWFHA-CMDGGOBGSA-N
MW274.40 g/mol
LogP5.08
Rot. Bonds10

About 3-[4-[(E)-non-1-enyl]phenyl]propanoic acid

3-[4-[(E)-non-1-enyl]phenyl]propanoic acid (PubChem CID 67913718) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 3-[4-[(E)-non-1-enyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
PubChem CID67913718
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
SMILESCCCCCCC/C=C/c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)14-15-18(19)20/h8-13H,2-7,14-15H2,1H3,(H,19,20)/b9-8+
InChIKeyGKTSHPQMQSWFHA-CMDGGOBGSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.08
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

1-decyl-4-hept-1-enylbenzene
CID 173045869
3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid
CID 170477084
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid
CID 70541790
5-[4-(6-aminohex-1-enyl)phenyl]pentanoic acid
CID 54326836
(E)-4-(4-butylphenyl)but-3-enoic acid
CID 95442446
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid
CID 74011646
3-[2-[(Z)-tridec-1-enyl]phenyl]propanoic acid
CID 70431836
4-[4-(4-hydroxybut-1-enyl)phenyl]butanoic acid
CID 170477380
[(E)-octadec-1-enyl]benzene
CID 22722345
3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
CID 170796668

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-non-1-enyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(E)-non-1-enyl]phenyl]propanoic acid (CID 67913718) is 3-[4-[(E)-non-1-enyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-non-1-enyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-non-1-enyl]phenyl]propanoic acid is CCCCCCC/C=C/c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(E)-non-1-enyl]phenyl]propanoic acid?
The InChIKey is GKTSHPQMQSWFHA-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)14-15-18(19)20/h8-13H,2-7,14-15H2,1H3,(H,19,20)/b9-8+.
What are the key properties of 3-[4-[(E)-non-1-enyl]phenyl]propanoic acid?
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid has a molecular weight of 274.40 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-non-1-enyl]phenyl]propanoic acid is sourced from PubChem (CID 67913718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).