4-[(5S)-dodecan-5-yl]oxybenzoic acid

C19H30O3 — CID 129396336

IUPAC4-[(5S)-dodecan-5-yl]oxybenzoic acid
SMILESCCCCCCC[C@H](CCCC)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H30O3/c1-3-5-7-8-9-11-17(10-6-4-2)22-18-14-12-16(13-15-18)19(20)21/h12-15,17H,3-11H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyZJSJZPNYXAEQIO-KRWDZBQOSA-N
MW306.45 g/mol
LogP5.68
Rot. Bonds12

About 4-[(5S)-dodecan-5-yl]oxybenzoic acid

4-[(5S)-dodecan-5-yl]oxybenzoic acid (PubChem CID 129396336) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 4-[(5S)-dodecan-5-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(5S)-dodecan-5-yl]oxybenzoic acid
PubChem CID129396336
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name4-[(5S)-dodecan-5-yl]oxybenzoic acid
SMILESCCCCCCC[C@H](CCCC)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H30O3/c1-3-5-7-8-9-11-17(10-6-4-2)22-18-14-12-16(13-15-18)19(20)21/h12-15,17H,3-11H2,1-2H3,(H,20,21)/t17-/m0/s1
InChIKeyZJSJZPNYXAEQIO-KRWDZBQOSA-N
XLogP5.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.68
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-(1-carboxydecoxy)benzoic acid
CID 23304106
4-hexan-2-yloxybenzoic acid
CID 19593666
tetracosan-8-yloxybenzene
CID 154135377
4-(8-ethyl-7,7-dimethyloctadecan-6-yl)oxybenzoic acid
CID 175121768
undecan-6-yloxybenzene
CID 130316504
4-(2-methyldecanoyloxy)benzoic acid
CID 19889091
3-(4-decan-4-yloxybenzoyl)oxy-4-phenylbenzoic acid
CID 22288037
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
ethane;4-octoxybenzoic acid
CID 144740890
4-[4-[(2R,5S)-5-octoxyhexan-2-yl]oxyphenyl]benzoic acid
CID 57212078
3-(4-benzoylphenoxy)nonyl 2-methylprop-2-enoate
CID 177252915
2-tetradecan-5-yloxybenzoic acid
CID 54162173

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-dodecan-5-yl]oxybenzoic acid?
The IUPAC name of 4-[(5S)-dodecan-5-yl]oxybenzoic acid (CID 129396336) is 4-[(5S)-dodecan-5-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(5S)-dodecan-5-yl]oxybenzoic acid?
The canonical SMILES for 4-[(5S)-dodecan-5-yl]oxybenzoic acid is CCCCCCC[C@H](CCCC)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5S)-dodecan-5-yl]oxybenzoic acid?
The InChIKey is ZJSJZPNYXAEQIO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30O3/c1-3-5-7-8-9-11-17(10-6-4-2)22-18-14-12-16(13-15-18)19(20)21/h12-15,17H,3-11H2,1-2H3,(H,20,21)/t17-/m0/s1.
What are the key properties of 4-[(5S)-dodecan-5-yl]oxybenzoic acid?
4-[(5S)-dodecan-5-yl]oxybenzoic acid has a molecular weight of 306.45 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-dodecan-5-yl]oxybenzoic acid is sourced from PubChem (CID 129396336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).