2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate

C25H36O4 — CID 6423518

IUPAC2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCC#CCOC(=O)c1ccccc1C(=O)OCC(C)C
InChIInChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(2)3/h14-15,17-18,21H,4-12,19-20H2,1-3H3
InChIKeyQHLVIRXZSIFCMP-UHFFFAOYSA-N
MW400.56 g/mol
LogP6.19
Rot. Bonds13

About 2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate

2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate (PubChem CID 6423518) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate
PubChem CID6423518
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCC#CCOC(=O)c1ccccc1C(=O)OCC(C)C
InChIInChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(2)3/h14-15,17-18,21H,4-12,19-20H2,1-3H3
InChIKeyQHLVIRXZSIFCMP-UHFFFAOYSA-N
XLogP6.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91733690
tridec-2-ynyl 2-fluorobenzoate
CID 530975
tridec-2-ynyl 2-methylbenzoate
CID 530659
2-methylpropyl 2-[di(undecyl)carbamoyl]benzoate
CID 6424181
1-O-dodecyl 2-O-(2-methylbutyl) benzene-1,2-dicarboxylate
CID 91720248
2-O-(2-methylbutyl) 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720190
1-O-octadecyl 2-O-(2,4,4-trimethylpentyl) benzene-1,2-dicarboxylate
CID 91720884
1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91737084
1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91735560
1-O-(2-methylpropyl) 2-O-octan-3-yl benzene-1,2-dicarboxylate
CID 22020303
2-O-(2-chloropropyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91720302
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate (CID 6423518) is 2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate is CCCCCCCCCCC#CCOC(=O)c1ccccc1C(=O)OCC(C)C.
What is the InChIKey of 2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate?
The InChIKey is QHLVIRXZSIFCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-16-19-28-24(26)22-17-14-15-18-23(22)25(27)29-20-21(2)3/h14-15,17-18,21H,4-12,19-20H2,1-3H3.
What are the key properties of 2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate?
2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate has a molecular weight of 400.56 g/mol, XLogP of 6.19, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).