4-[(E)-3-methylnon-4-en-4-yl]benzoic acid

C17H24O2 — CID 126481676

IUPAC4-[(E)-3-methylnon-4-en-4-yl]benzoic acid
SMILESCCCC/C=C(/c1ccc(C(=O)O)cc1)C(C)CC
InChIInChI=1S/C17H24O2/c1-4-6-7-8-16(13(3)5-2)14-9-11-15(12-10-14)17(18)19/h8-13H,4-7H2,1-3H3,(H,18,19)/b16-8+
InChIKeyYEJNUVWZMXLAGI-LZYBPNLTSA-N
MW260.38 g/mol
LogP5.00
Rot. Bonds7

About 4-[(E)-3-methylnon-4-en-4-yl]benzoic acid

4-[(E)-3-methylnon-4-en-4-yl]benzoic acid (PubChem CID 126481676) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[(E)-3-methylnon-4-en-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-methylnon-4-en-4-yl]benzoic acid
PubChem CID126481676
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name4-[(E)-3-methylnon-4-en-4-yl]benzoic acid
SMILESCCCC/C=C(/c1ccc(C(=O)O)cc1)C(C)CC
InChIInChI=1S/C17H24O2/c1-4-6-7-8-16(13(3)5-2)14-9-11-15(12-10-14)17(18)19/h8-13H,4-7H2,1-3H3,(H,18,19)/b16-8+
InChIKeyYEJNUVWZMXLAGI-LZYBPNLTSA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.38
LogP ≤ 55.00
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

4-hydroxybenzoic acid;3-methylheptane
CID 66663294
butanal;terephthalic acid
CID 174990552
hexadecane;4-hydroxybenzoic acid
CID 66671223
ethane-1,2-diol;3-methyloctane-4,4-diol;terephthalic acid
CID 175100240
4-(2-methylbutanoyloxymethyl)benzoic acid
CID 59266761
ethane-1,1-diol;terephthalic acid
CID 68971815
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
4-hexan-2-yloxybenzoic acid
CID 19593666
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-methylnon-4-en-4-yl]benzoic acid?
The IUPAC name of 4-[(E)-3-methylnon-4-en-4-yl]benzoic acid (CID 126481676) is 4-[(E)-3-methylnon-4-en-4-yl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-methylnon-4-en-4-yl]benzoic acid?
The canonical SMILES for 4-[(E)-3-methylnon-4-en-4-yl]benzoic acid is CCCC/C=C(/c1ccc(C(=O)O)cc1)C(C)CC.
What is the InChIKey of 4-[(E)-3-methylnon-4-en-4-yl]benzoic acid?
The InChIKey is YEJNUVWZMXLAGI-LZYBPNLTSA-N. The full InChI is InChI=1S/C17H24O2/c1-4-6-7-8-16(13(3)5-2)14-9-11-15(12-10-14)17(18)19/h8-13H,4-7H2,1-3H3,(H,18,19)/b16-8+.
What are the key properties of 4-[(E)-3-methylnon-4-en-4-yl]benzoic acid?
4-[(E)-3-methylnon-4-en-4-yl]benzoic acid has a molecular weight of 260.38 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-methylnon-4-en-4-yl]benzoic acid is sourced from PubChem (CID 126481676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).