4-[(6S)-6-methylnonoxy]benzoic acid

C17H26O3 — CID 18634887

IUPAC4-[(6S)-6-methylnonoxy]benzoic acid
SMILESCCC[C@H](C)CCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H26O3/c1-3-7-14(2)8-5-4-6-13-20-16-11-9-15(10-12-16)17(18)19/h9-12,14H,3-8,13H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyLNJRHFXTJRLUDK-AWEZNQCLSA-N
MW278.39 g/mol
LogP4.76
Rot. Bonds10

About 4-[(6S)-6-methylnonoxy]benzoic acid

4-[(6S)-6-methylnonoxy]benzoic acid (PubChem CID 18634887) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 4-[(6S)-6-methylnonoxy]benzoic acid.

Molecular Properties

Compound Name4-[(6S)-6-methylnonoxy]benzoic acid
PubChem CID18634887
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name4-[(6S)-6-methylnonoxy]benzoic acid
SMILESCCC[C@H](C)CCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H26O3/c1-3-7-14(2)8-5-4-6-13-20-16-11-9-15(10-12-16)17(18)19/h9-12,14H,3-8,13H2,1-2H3,(H,18,19)/t14-/m0/s1
InChIKeyLNJRHFXTJRLUDK-AWEZNQCLSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
ethane;4-octoxybenzoic acid
CID 144740890
4-[(6R)-6-chloro-4-methylnonoxy]benzoic acid
CID 18634880
4-(4-methylpentoxy)benzoic acid
CID 22645282
2-ethylhexanoic acid;4-nonoxybenzoic acid
CID 68744350
4-(2-butoxypropoxy)benzoic acid
CID 150329257
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
2-hydroxy-1-[4-(4-methylnonoxy)phenyl]ethanone
CID 54432043
4-(6-methyldecoxy)phenol
CID 14495583
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-6-methylnonoxy]benzoic acid?
The IUPAC name of 4-[(6S)-6-methylnonoxy]benzoic acid (CID 18634887) is 4-[(6S)-6-methylnonoxy]benzoic acid.
What is the SMILES notation for 4-[(6S)-6-methylnonoxy]benzoic acid?
The canonical SMILES for 4-[(6S)-6-methylnonoxy]benzoic acid is CCC[C@H](C)CCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6S)-6-methylnonoxy]benzoic acid?
The InChIKey is LNJRHFXTJRLUDK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-7-14(2)8-5-4-6-13-20-16-11-9-15(10-12-16)17(18)19/h9-12,14H,3-8,13H2,1-2H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 4-[(6S)-6-methylnonoxy]benzoic acid?
4-[(6S)-6-methylnonoxy]benzoic acid has a molecular weight of 278.39 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-6-methylnonoxy]benzoic acid is sourced from PubChem (CID 18634887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).