hexyl 3,4-dimethylbenzoate

C15H22O2 — CID 91752170

IUPAChexyl 3,4-dimethylbenzoate
SMILESCCCCCCOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H22O2/c1-4-5-6-7-10-17-15(16)14-9-8-12(2)13(3)11-14/h8-9,11H,4-7,10H2,1-3H3
InChIKeyNUPRBGNIFNXSFI-UHFFFAOYSA-N
MW234.34 g/mol
LogP4.04
Rot. Bonds6

About hexyl 3,4-dimethylbenzoate

hexyl 3,4-dimethylbenzoate (PubChem CID 91752170) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is hexyl 3,4-dimethylbenzoate.

Molecular Properties

Compound Namehexyl 3,4-dimethylbenzoate
PubChem CID91752170
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namehexyl 3,4-dimethylbenzoate
SMILESCCCCCCOC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H22O2/c1-4-5-6-7-10-17-15(16)14-9-8-12(2)13(3)11-14/h8-9,11H,4-7,10H2,1-3H3
InChIKeyNUPRBGNIFNXSFI-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
nonyl 4-amino-3-methylbenzoate
CID 63450150
3-(butylamino)propyl 3,4-dimethylbenzoate
CID 82532335
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740425
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
triacontyl 4-methylbenzoate
CID 151561667
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
4-oxopentyl 3,4-dimethylbenzoate
CID 78846494

Frequently Asked Questions

What is the IUPAC name of hexyl 3,4-dimethylbenzoate?
The IUPAC name of hexyl 3,4-dimethylbenzoate (CID 91752170) is hexyl 3,4-dimethylbenzoate.
What is the SMILES notation for hexyl 3,4-dimethylbenzoate?
The canonical SMILES for hexyl 3,4-dimethylbenzoate is CCCCCCOC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of hexyl 3,4-dimethylbenzoate?
The InChIKey is NUPRBGNIFNXSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-5-6-7-10-17-15(16)14-9-8-12(2)13(3)11-14/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of hexyl 3,4-dimethylbenzoate?
hexyl 3,4-dimethylbenzoate has a molecular weight of 234.34 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3,4-dimethylbenzoate is sourced from PubChem (CID 91752170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).