(3,4-dimethylphenyl) octanoate

C16H24O2 — CID 91711444

IUPAC(3,4-dimethylphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1ccc(C)c(C)c1
InChIInChI=1S/C16H24O2/c1-4-5-6-7-8-9-16(17)18-15-11-10-13(2)14(3)12-15/h10-12H,4-9H2,1-3H3
InChIKeyZAWWLQKABFPEMV-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.57
Rot. Bonds7

About (3,4-dimethylphenyl) octanoate

(3,4-dimethylphenyl) octanoate (PubChem CID 91711444) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3,4-dimethylphenyl) octanoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) octanoate
PubChem CID91711444
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(3,4-dimethylphenyl) octanoate
SMILESCCCCCCCC(=O)Oc1ccc(C)c(C)c1
InChIInChI=1S/C16H24O2/c1-4-5-6-7-8-9-16(17)18-15-11-10-13(2)14(3)12-15/h10-12H,4-9H2,1-3H3
InChIKeyZAWWLQKABFPEMV-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455
(3-formyl-4-methylphenyl) hexanoate
CID 175607932
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
(4-aminophenyl) hexadecanoate
CID 12781238
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) octanoate?
The IUPAC name of (3,4-dimethylphenyl) octanoate (CID 91711444) is (3,4-dimethylphenyl) octanoate.
What is the SMILES notation for (3,4-dimethylphenyl) octanoate?
The canonical SMILES for (3,4-dimethylphenyl) octanoate is CCCCCCCC(=O)Oc1ccc(C)c(C)c1.
What is the InChIKey of (3,4-dimethylphenyl) octanoate?
The InChIKey is ZAWWLQKABFPEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-5-6-7-8-9-16(17)18-15-11-10-13(2)14(3)12-15/h10-12H,4-9H2,1-3H3.
What are the key properties of (3,4-dimethylphenyl) octanoate?
(3,4-dimethylphenyl) octanoate has a molecular weight of 248.37 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) octanoate is sourced from PubChem (CID 91711444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).