4-decanoyloxy-3-methylbenzoic acid

C18H26O4 — CID 54398036

IUPAC4-decanoyloxy-3-methylbenzoic acid
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1C
InChIInChI=1S/C18H26O4/c1-3-4-5-6-7-8-9-10-17(19)22-16-12-11-15(18(20)21)13-14(16)2/h11-13H,3-10H2,1-2H3,(H,20,21)
InChIKeyVLKKONILYLZIHT-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.74
Rot. Bonds10

About 4-decanoyloxy-3-methylbenzoic acid

4-decanoyloxy-3-methylbenzoic acid (PubChem CID 54398036) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 4-decanoyloxy-3-methylbenzoic acid.

Molecular Properties

Compound Name4-decanoyloxy-3-methylbenzoic acid
PubChem CID54398036
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name4-decanoyloxy-3-methylbenzoic acid
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1C
InChIInChI=1S/C18H26O4/c1-3-4-5-6-7-8-9-10-17(19)22-16-12-11-15(18(20)21)13-14(16)2/h11-13H,3-10H2,1-2H3,(H,20,21)
InChIKeyVLKKONILYLZIHT-UHFFFAOYSA-N
XLogP4.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
10-O-(4-chloro-2-methylphenyl) 1-O-undecyl decanedioate
CID 91728971
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
3,4-di(tridecoxy)benzoic acid
CID 66940296
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2,3,5-trimethylphenyl) octanoate
CID 177246695

Frequently Asked Questions

What is the IUPAC name of 4-decanoyloxy-3-methylbenzoic acid?
The IUPAC name of 4-decanoyloxy-3-methylbenzoic acid (CID 54398036) is 4-decanoyloxy-3-methylbenzoic acid.
What is the SMILES notation for 4-decanoyloxy-3-methylbenzoic acid?
The canonical SMILES for 4-decanoyloxy-3-methylbenzoic acid is CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-decanoyloxy-3-methylbenzoic acid?
The InChIKey is VLKKONILYLZIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-4-5-6-7-8-9-10-17(19)22-16-12-11-15(18(20)21)13-14(16)2/h11-13H,3-10H2,1-2H3,(H,20,21).
What are the key properties of 4-decanoyloxy-3-methylbenzoic acid?
4-decanoyloxy-3-methylbenzoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decanoyloxy-3-methylbenzoic acid is sourced from PubChem (CID 54398036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).