1-O-hexyl 4-O-(3-methylphenyl) butanedioate

C17H24O4 — CID 91702060

IUPAC1-O-hexyl 4-O-(3-methylphenyl) butanedioate
SMILESCCCCCCOC(=O)CCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C17H24O4/c1-3-4-5-6-12-20-16(18)10-11-17(19)21-15-9-7-8-14(2)13-15/h7-9,13H,3-6,10-12H2,1-2H3
InChIKeyUWSGELCVQZNJAA-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.80
Rot. Bonds9

About 1-O-hexyl 4-O-(3-methylphenyl) butanedioate

1-O-hexyl 4-O-(3-methylphenyl) butanedioate (PubChem CID 91702060) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-O-hexyl 4-O-(3-methylphenyl) butanedioate.

Molecular Properties

Compound Name1-O-hexyl 4-O-(3-methylphenyl) butanedioate
PubChem CID91702060
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name1-O-hexyl 4-O-(3-methylphenyl) butanedioate
SMILESCCCCCCOC(=O)CCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C17H24O4/c1-3-4-5-6-12-20-16(18)10-11-17(19)21-15-9-7-8-14(2)13-15/h7-9,13H,3-6,10-12H2,1-2H3
InChIKeyUWSGELCVQZNJAA-UHFFFAOYSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
heptyl 2-[2-(3-methylphenoxy)-2-oxoethoxy]acetate
CID 91704175
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
10-O-(3-chlorophenyl) 1-O-nonyl decanedioate
CID 91729529
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
10-O-(3-chlorophenyl) 1-O-octyl decanedioate
CID 91729484
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
(3-methylphenyl) N-heptoxycarbonyliminocarbamate
CID 140646181
5-O-(3,4-dimethylphenyl) 1-O-pentadecyl pentanedioate
CID 91707455

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 4-O-(3-methylphenyl) butanedioate?
The IUPAC name of 1-O-hexyl 4-O-(3-methylphenyl) butanedioate (CID 91702060) is 1-O-hexyl 4-O-(3-methylphenyl) butanedioate.
What is the SMILES notation for 1-O-hexyl 4-O-(3-methylphenyl) butanedioate?
The canonical SMILES for 1-O-hexyl 4-O-(3-methylphenyl) butanedioate is CCCCCCOC(=O)CCC(=O)Oc1cccc(C)c1.
What is the InChIKey of 1-O-hexyl 4-O-(3-methylphenyl) butanedioate?
The InChIKey is UWSGELCVQZNJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-3-4-5-6-12-20-16(18)10-11-17(19)21-15-9-7-8-14(2)13-15/h7-9,13H,3-6,10-12H2,1-2H3.
What are the key properties of 1-O-hexyl 4-O-(3-methylphenyl) butanedioate?
1-O-hexyl 4-O-(3-methylphenyl) butanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-(3-methylphenyl) butanedioate is sourced from PubChem (CID 91702060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).