4-[(5S)-5-methylnonyl]benzoic acid

C17H26O2 — CID 18641316

IUPAC4-[(5S)-5-methylnonyl]benzoic acid
SMILESCCCC[C@H](C)CCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H26O2/c1-3-4-7-14(2)8-5-6-9-15-10-12-16(13-11-15)17(18)19/h10-14H,3-9H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyMJNNUXPNSIZVSD-AWEZNQCLSA-N
MW262.39 g/mol
LogP4.92
Rot. Bonds9

About 4-[(5S)-5-methylnonyl]benzoic acid

4-[(5S)-5-methylnonyl]benzoic acid (PubChem CID 18641316) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 4-[(5S)-5-methylnonyl]benzoic acid.

Molecular Properties

Compound Name4-[(5S)-5-methylnonyl]benzoic acid
PubChem CID18641316
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name4-[(5S)-5-methylnonyl]benzoic acid
SMILESCCCC[C@H](C)CCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H26O2/c1-3-4-7-14(2)8-5-6-9-15-10-12-16(13-11-15)17(18)19/h10-14H,3-9H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyMJNNUXPNSIZVSD-AWEZNQCLSA-N
XLogP4.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.92
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-(6-methylheptyl)benzoic acid
CID 70349425
4-[1-(4-heptylphenyl)heptyl]benzoic acid
CID 67568318
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
4-(6-hexoxyheptyl)benzoic acid
CID 139683133
4-hydroxybenzoic acid;3-methylheptane
CID 66663294
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol
CID 66900175
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
hexane-2,4-diol;bis(4-hexylbenzoic acid)
CID 121293587

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-methylnonyl]benzoic acid?
The IUPAC name of 4-[(5S)-5-methylnonyl]benzoic acid (CID 18641316) is 4-[(5S)-5-methylnonyl]benzoic acid.
What is the SMILES notation for 4-[(5S)-5-methylnonyl]benzoic acid?
The canonical SMILES for 4-[(5S)-5-methylnonyl]benzoic acid is CCCC[C@H](C)CCCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5S)-5-methylnonyl]benzoic acid?
The InChIKey is MJNNUXPNSIZVSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26O2/c1-3-4-7-14(2)8-5-6-9-15-10-12-16(13-11-15)17(18)19/h10-14H,3-9H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 4-[(5S)-5-methylnonyl]benzoic acid?
4-[(5S)-5-methylnonyl]benzoic acid has a molecular weight of 262.39 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-methylnonyl]benzoic acid is sourced from PubChem (CID 18641316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).