1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate

C26H38O4 — CID 91735560

IUPAC1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCC#CCOC(=O)c1ccc(C(=O)OCCCCC)cc1
InChIInChI=1S/C26H38O4/c1-3-5-7-8-9-10-11-12-13-14-16-22-30-26(28)24-19-17-23(18-20-24)25(27)29-21-15-6-4-2/h17-20H,3-13,15,21-22H2,1-2H3
InChIKeyAJHMMTRNASLZHC-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.72
Rot. Bonds15

About 1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate

1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate (PubChem CID 91735560) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
PubChem CID91735560
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCC#CCOC(=O)c1ccc(C(=O)OCCCCC)cc1
InChIInChI=1S/C26H38O4/c1-3-5-7-8-9-10-11-12-13-14-16-22-30-26(28)24-19-17-23(18-20-24)25(27)29-21-15-6-4-2/h17-20H,3-13,15,21-22H2,1-2H3
InChIKeyAJHMMTRNASLZHC-UHFFFAOYSA-N
XLogP6.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.72
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

1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91737084
4-O-(2-methylpropyl) 1-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91733690
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
tridecyl 4-tert-butylbenzoate
CID 91724016
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
hexadecyl 4-iodobenzoate
CID 68623259
butane;docosyl 4-hydroxybenzoate
CID 175271638
octadecyl 4-bromobenzoate
CID 543643

Frequently Asked Questions

What is the IUPAC name of 1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate (CID 91735560) is 1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate is CCCCCCCCCCC#CCOC(=O)c1ccc(C(=O)OCCCCC)cc1.
What is the InChIKey of 1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate?
The InChIKey is AJHMMTRNASLZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-3-5-7-8-9-10-11-12-13-14-16-22-30-26(28)24-19-17-23(18-20-24)25(27)29-21-15-6-4-2/h17-20H,3-13,15,21-22H2,1-2H3.
What are the key properties of 1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate?
1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate has a molecular weight of 414.59 g/mol, XLogP of 6.72, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91735560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).