4-[(E)-non-1-enyl]benzoic acid

C16H22O2 — CID 19834795

IUPAC4-[(E)-non-1-enyl]benzoic acid
SMILESCCCCCCC/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22O2/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18/h8-13H,2-7H2,1H3,(H,17,18)/b9-8+
InChIKeyICWCUGZMQKQCAP-CMDGGOBGSA-N
MW246.35 g/mol
LogP4.76
Rot. Bonds8

About 4-[(E)-non-1-enyl]benzoic acid

4-[(E)-non-1-enyl]benzoic acid (PubChem CID 19834795) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[(E)-non-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-non-1-enyl]benzoic acid
PubChem CID19834795
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name4-[(E)-non-1-enyl]benzoic acid
SMILESCCCCCCC/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22O2/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18/h8-13H,2-7H2,1H3,(H,17,18)/b9-8+
InChIKeyICWCUGZMQKQCAP-CMDGGOBGSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.76
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-[(E)-dec-1-enyl]benzoic acid
CID 14233876
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
[(E)-octadec-1-enyl]benzene
CID 22722345
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid
CID 70541790
oct-1-enylbenzene;phosphoric acid
CID 159316508
1-bromo-4-[(E)-dec-1-enyl]benzene
CID 102523301
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
4-dec-1-enyl-N-phenylmethoxybenzamide
CID 54438023
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
4-[(1E,5E)-undeca-1,5-dienyl]phenol
CID 141405483
1-decyl-4-hept-1-enylbenzene
CID 173045869

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-non-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-non-1-enyl]benzoic acid (CID 19834795) is 4-[(E)-non-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-non-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-non-1-enyl]benzoic acid is CCCCCCC/C=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-non-1-enyl]benzoic acid?
The InChIKey is ICWCUGZMQKQCAP-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18/h8-13H,2-7H2,1H3,(H,17,18)/b9-8+.
What are the key properties of 4-[(E)-non-1-enyl]benzoic acid?
4-[(E)-non-1-enyl]benzoic acid has a molecular weight of 246.35 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-non-1-enyl]benzoic acid is sourced from PubChem (CID 19834795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).