1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate

C25H40O4 — CID 91737391

IUPAC1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCC(C)C)c1
InChIInChI=1S/C25H40O4/c1-4-5-6-7-8-9-10-11-12-13-18-28-24(26)22-15-14-16-23(20-22)25(27)29-19-17-21(2)3/h14-16,20-21H,4-13,17-19H2,1-3H3
InChIKeyXXDGRKAVHIGOCX-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.97
Rot. Bonds16

About 1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate

1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate (PubChem CID 91737391) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
PubChem CID91737391
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCC(C)C)c1
InChIInChI=1S/C25H40O4/c1-4-5-6-7-8-9-10-11-12-13-18-28-24(26)22-15-14-16-23(20-22)25(27)29-19-17-21(2)3/h14-16,20-21H,4-13,17-19H2,1-3H3
InChIKeyXXDGRKAVHIGOCX-UHFFFAOYSA-N
XLogP6.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
decyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91741198
undecyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91741784
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate (CID 91737391) is 1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate is CCCCCCCCCCCCOC(=O)c1cccc(C(=O)OCCC(C)C)c1.
What is the InChIKey of 1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate?
The InChIKey is XXDGRKAVHIGOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-5-6-7-8-9-10-11-12-13-18-28-24(26)22-15-14-16-23(20-22)25(27)29-19-17-21(2)3/h14-16,20-21H,4-13,17-19H2,1-3H3.
What are the key properties of 1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate?
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate has a molecular weight of 404.59 g/mol, XLogP of 6.97, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91737391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).