1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate

C30H50O4 — CID 162107152

IUPAC1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C30H50O4/c1-4-5-24-33-29(31)27-22-18-19-23-28(27)30(32)34-25-20-16-14-12-10-8-6-7-9-11-13-15-17-21-26(2)3/h18-19,22-23,26H,4-17,20-21,24-25H2,1-3H3
InChIKeyQGTSIRYXZUFGNI-UHFFFAOYSA-N
MW474.73 g/mol
LogP8.92
Rot. Bonds21

About 1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate

1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate (PubChem CID 162107152) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
PubChem CID162107152
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
SMILESCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C30H50O4/c1-4-5-24-33-29(31)27-22-18-19-23-28(27)30(32)34-25-20-16-14-12-10-8-6-7-9-11-13-15-17-21-26(2)3/h18-19,22-23,26H,4-17,20-21,24-25H2,1-3H3
InChIKeyQGTSIRYXZUFGNI-UHFFFAOYSA-N
XLogP8.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870
bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
CID 174922109
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate (CID 162107152) is 1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate is CCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate?
The InChIKey is QGTSIRYXZUFGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-4-5-24-33-29(31)27-22-18-19-23-28(27)30(32)34-25-20-16-14-12-10-8-6-7-9-11-13-15-17-21-26(2)3/h18-19,22-23,26H,4-17,20-21,24-25H2,1-3H3.
What are the key properties of 1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate?
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate has a molecular weight of 474.73 g/mol, XLogP of 8.92, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 162107152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).