4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate

C25H40O4 — CID 91741747

IUPAC4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(CC)CCC)cc1
InChIInChI=1S/C25H40O4/c1-4-7-8-9-10-11-12-13-14-20-28-24(26)21-16-18-22(19-17-21)25(27)29-23(6-3)15-5-2/h16-19,23H,4-15,20H2,1-3H3
InChIKeyKKPRSBJKSRFFIR-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.11
Rot. Bonds16

About 4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate

4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate (PubChem CID 91741747) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
PubChem CID91741747
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(CC)CCC)cc1
InChIInChI=1S/C25H40O4/c1-4-7-8-9-10-11-12-13-14-20-28-24(26)21-16-18-22(19-17-21)25(27)29-23(6-3)15-5-2/h16-19,23H,4-15,20H2,1-3H3
InChIKeyKKPRSBJKSRFFIR-UHFFFAOYSA-N
XLogP7.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.11
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

1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
3-O-hexan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91754013
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
3-O-heptan-3-yl 1-O-tridecyl benzene-1,3-dicarboxylate
CID 91724730
3-O-heptan-3-yl 1-O-pentadecyl benzene-1,3-dicarboxylate
CID 91724744
2-O-hexan-3-yl 1-O-octyl benzene-1,2-dicarboxylate
CID 91720255
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate
CID 91732168
4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91743407

Frequently Asked Questions

What is the IUPAC name of 4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate (CID 91741747) is 4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate is CCCCCCCCCCCOC(=O)c1ccc(C(=O)OC(CC)CCC)cc1.
What is the InChIKey of 4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate?
The InChIKey is KKPRSBJKSRFFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-4-7-8-9-10-11-12-13-14-20-28-24(26)21-16-18-22(19-17-21)25(27)29-23(6-3)15-5-2/h16-19,23H,4-15,20H2,1-3H3.
What are the key properties of 4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate?
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate has a molecular weight of 404.59 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 4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91741747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).