2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate

C27H42O5 — CID 6421095

IUPAC2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC1CCCO1
InChIInChI=1S/C27H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-31-26(28)24-18-13-14-19-25(24)27(29)32-22-23-17-16-21-30-23/h13-14,18-19,23H,2-12,15-17,20-22H2,1H3
InChIKeyHIMUWPXIBYMWNY-UHFFFAOYSA-N
MW446.63 g/mol
LogP6.88
Rot. Bonds17

About 2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate

2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate (PubChem CID 6421095) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate
PubChem CID6421095
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC1CCCO1
InChIInChI=1S/C27H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-31-26(28)24-18-13-14-19-25(24)27(29)32-22-23-17-16-21-30-23/h13-14,18-19,23H,2-12,15-17,20-22H2,1H3
InChIKeyHIMUWPXIBYMWNY-UHFFFAOYSA-N
XLogP6.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-nonyl 2-O-(oxolan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 6421096
2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6421085
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
ditridecyl benzene-1,2-dicarboxylate
CID 8379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of 2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate (CID 6421095) is 2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate is CCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC1CCCO1.
What is the InChIKey of 2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate?
The InChIKey is HIMUWPXIBYMWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-31-26(28)24-18-13-14-19-25(24)27(29)32-22-23-17-16-21-30-23/h13-14,18-19,23H,2-12,15-17,20-22H2,1H3.
What are the key properties of 2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate?
2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate has a molecular weight of 446.63 g/mol, XLogP of 6.88, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(oxolan-2-ylmethyl) 1-O-tetradecyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6421095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).