hexanoyl 4-methylbenzoate

C14H18O3 — CID 154360764

IUPAChexanoyl 4-methylbenzoate
SMILESCCCCCC(=O)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O3/c1-3-4-5-6-13(15)17-14(16)12-9-7-11(2)8-10-12/h7-10H,3-6H2,1-2H3
InChIKeyRWJOHCQCMQXDGG-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.26
Rot. Bonds5

About hexanoyl 4-methylbenzoate

hexanoyl 4-methylbenzoate (PubChem CID 154360764) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is hexanoyl 4-methylbenzoate.

Molecular Properties

Compound Namehexanoyl 4-methylbenzoate
PubChem CID154360764
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namehexanoyl 4-methylbenzoate
SMILESCCCCCC(=O)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O3/c1-3-4-5-6-13(15)17-14(16)12-9-7-11(2)8-10-12/h7-10H,3-6H2,1-2H3
InChIKeyRWJOHCQCMQXDGG-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056
bis[(Z)-octadec-9-enoyl] benzene-1,4-dicarboxylate
CID 141297968
octanoyl 4-(dimethylamino)benzoate
CID 57468337
pentanoyl 4-aminobenzoate
CID 57186397
hexane;methyl 4-methylbenzoate
CID 143689226
4-[(Z)-octadec-9-enoyl]oxycarbonylbenzoic acid
CID 174600003
8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid
CID 175520890
dinonanoyl benzene-1,2-dicarboxylate
CID 175883332
triacontyl 4-methylbenzoate
CID 151561667
1-O-methyl 3-O-octanoyl benzene-1,3-dicarboxylate
CID 174875379
disodium;hydride;[(Z)-octadec-9-enoyl] benzoate
CID 173427175

Frequently Asked Questions

What is the IUPAC name of hexanoyl 4-methylbenzoate?
The IUPAC name of hexanoyl 4-methylbenzoate (CID 154360764) is hexanoyl 4-methylbenzoate.
What is the SMILES notation for hexanoyl 4-methylbenzoate?
The canonical SMILES for hexanoyl 4-methylbenzoate is CCCCCC(=O)OC(=O)c1ccc(C)cc1.
What is the InChIKey of hexanoyl 4-methylbenzoate?
The InChIKey is RWJOHCQCMQXDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-4-5-6-13(15)17-14(16)12-9-7-11(2)8-10-12/h7-10H,3-6H2,1-2H3.
What are the key properties of hexanoyl 4-methylbenzoate?
hexanoyl 4-methylbenzoate has a molecular weight of 234.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoyl 4-methylbenzoate is sourced from PubChem (CID 154360764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).