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

C27H40O4 — CID 91737084

IUPAC1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCC#CCOC(=O)c1ccc(C(=O)OCCCCCC)cc1
InChIInChI=1S/C27H40O4/c1-3-5-7-9-10-11-12-13-14-15-17-23-31-27(29)25-20-18-24(19-21-25)26(28)30-22-16-8-6-4-2/h18-21H,3-14,16,22-23H2,1-2H3
InChIKeyOEFKDENCPMBKDE-UHFFFAOYSA-N
MW428.61 g/mol
LogP7.11
Rot. Bonds16

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

1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate (PubChem CID 91737084) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
PubChem CID91737084
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCC#CCOC(=O)c1ccc(C(=O)OCCCCCC)cc1
InChIInChI=1S/C27H40O4/c1-3-5-7-9-10-11-12-13-14-15-17-23-31-27(29)25-20-18-24(19-21-25)26(28)30-22-16-8-6-4-2/h18-21H,3-14,16,22-23H2,1-2H3
InChIKeyOEFKDENCPMBKDE-UHFFFAOYSA-N
XLogP7.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.11
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-pentyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91735560
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-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate (CID 91737084) is 1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate is CCCCCCCCCCC#CCOC(=O)c1ccc(C(=O)OCCCCCC)cc1.
What is the InChIKey of 1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate?
The InChIKey is OEFKDENCPMBKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-3-5-7-9-10-11-12-13-14-15-17-23-31-27(29)25-20-18-24(19-21-25)26(28)30-22-16-8-6-4-2/h18-21H,3-14,16,22-23H2,1-2H3.
What are the key properties of 1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate?
1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate has a molecular weight of 428.61 g/mol, XLogP of 7.11, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91737084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).