4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate

C28H46O4 — CID 91724728

IUPAC4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(C)CCCCC)cc1
InChIInChI=1S/C28H46O4/c1-4-6-8-9-10-11-12-13-14-15-17-23-31-27(29)25-19-21-26(22-20-25)28(30)32-24(3)18-16-7-5-2/h19-22,24H,4-18,23H2,1-3H3
InChIKeyCPBIRCPTZBDDSK-UHFFFAOYSA-N
MW446.67 g/mol
LogP8.28
Rot. Bonds19

About 4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate

4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate (PubChem CID 91724728) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
PubChem CID91724728
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(C)CCCCC)cc1
InChIInChI=1S/C28H46O4/c1-4-6-8-9-10-11-12-13-14-15-17-23-31-27(29)25-19-21-26(22-20-25)28(30)32-24(3)18-16-7-5-2/h19-22,24H,4-18,23H2,1-3H3
InChIKeyCPBIRCPTZBDDSK-UHFFFAOYSA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735592
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91743407
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
6-hexoxyhexan-2-yl 4-hydroxybenzoate
CID 160563411
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of 4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate (CID 91724728) is 4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate is CCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(C)CCCCC)cc1.
What is the InChIKey of 4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate?
The InChIKey is CPBIRCPTZBDDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-4-6-8-9-10-11-12-13-14-15-17-23-31-27(29)25-19-21-26(22-20-25)28(30)32-24(3)18-16-7-5-2/h19-22,24H,4-18,23H2,1-3H3.
What are the key properties of 4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate?
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate has a molecular weight of 446.67 g/mol, XLogP of 8.28, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91724728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).