4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate

C25H36O4 — CID 91733690

IUPAC4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCC#CCOC(=O)c1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-28-24(26)22-15-17-23(18-16-22)25(27)29-20-21(2)3/h15-18,21H,4-12,19-20H2,1-3H3
InChIKeyBGPGJUIGLQVHBC-UHFFFAOYSA-N
MW400.56 g/mol
LogP6.19
Rot. Bonds13

About 4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate

4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate (PubChem CID 91733690) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate
PubChem CID91733690
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCC#CCOC(=O)c1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-28-24(26)22-15-17-23(18-16-22)25(27)29-20-21(2)3/h15-18,21H,4-12,19-20H2,1-3H3
InChIKeyBGPGJUIGLQVHBC-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

2-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,2-dicarboxylate
CID 6423518
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-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
tridec-2-ynyl 2-methylbenzoate
CID 530659
tridec-2-ynyl 2-fluorobenzoate
CID 530975
2-methylpropyl 4-aminobenzoate
CID 23616374
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
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

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate (CID 91733690) is 4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate is CCCCCCCCCCC#CCOC(=O)c1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate?
The InChIKey is BGPGJUIGLQVHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-28-24(26)22-15-17-23(18-16-22)25(27)29-20-21(2)3/h15-18,21H,4-12,19-20H2,1-3H3.
What are the key properties of 4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate?
4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-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 4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91733690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).