2-(3-methylbenzoyl)oxydecanoic acid

C18H26O4 — CID 22889778

IUPAC2-(3-methylbenzoyl)oxydecanoic acid
SMILESCCCCCCCCC(OC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C18H26O4/c1-3-4-5-6-7-8-12-16(17(19)20)22-18(21)15-11-9-10-14(2)13-15/h9-11,13,16H,3-8,12H2,1-2H3,(H,19,20)
InChIKeyJNBYIRRWGIIZBD-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.36
Rot. Bonds10

About 2-(3-methylbenzoyl)oxydecanoic acid

2-(3-methylbenzoyl)oxydecanoic acid (PubChem CID 22889778) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-(3-methylbenzoyl)oxydecanoic acid.

Molecular Properties

Compound Name2-(3-methylbenzoyl)oxydecanoic acid
PubChem CID22889778
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-(3-methylbenzoyl)oxydecanoic acid
SMILESCCCCCCCCC(OC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C18H26O4/c1-3-4-5-6-7-8-12-16(17(19)20)22-18(21)15-11-9-10-14(2)13-15/h9-11,13,16H,3-8,12H2,1-2H3,(H,19,20)
InChIKeyJNBYIRRWGIIZBD-UHFFFAOYSA-N
XLogP4.36
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 ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentadecan-2-yl 3-methylbenzoate
CID 531573
tridecan-5-yl 3-methylbenzoate
CID 531568
2-(3-methylbenzoyl)oxybutanoic acid
CID 126721013
tetradecan-4-yl 3-methylbenzoate
CID 531571
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
heptadecyl 3-methylbenzoate
CID 530478
2-hydroxy-1-(3-methylphenyl)nonan-1-one
CID 70534540
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
CID 70234779
2-dodecyl-1-(3-methylphenyl)butane-1,3-dione
CID 22448169
2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid
CID 70293088

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbenzoyl)oxydecanoic acid?
The IUPAC name of 2-(3-methylbenzoyl)oxydecanoic acid (CID 22889778) is 2-(3-methylbenzoyl)oxydecanoic acid.
What is the SMILES notation for 2-(3-methylbenzoyl)oxydecanoic acid?
The canonical SMILES for 2-(3-methylbenzoyl)oxydecanoic acid is CCCCCCCCC(OC(=O)c1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-(3-methylbenzoyl)oxydecanoic acid?
The InChIKey is JNBYIRRWGIIZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-4-5-6-7-8-12-16(17(19)20)22-18(21)15-11-9-10-14(2)13-15/h9-11,13,16H,3-8,12H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-methylbenzoyl)oxydecanoic acid?
2-(3-methylbenzoyl)oxydecanoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbenzoyl)oxydecanoic acid is sourced from PubChem (CID 22889778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).