1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate

C25H40O4 — CID 140638026

IUPAC1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
SMILESCCCCCC(CC)OC(=O)c1ccc(C(=O)OCCCCCCC(C)C)cc1
InChIInChI=1S/C25H40O4/c1-5-7-10-14-23(6-2)29-25(27)22-17-15-21(16-18-22)24(26)28-19-12-9-8-11-13-20(3)4/h15-18,20,23H,5-14,19H2,1-4H3
InChIKeyCJYFPHRODVGYPB-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.97
Rot. Bonds15

About 1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate

1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate (PubChem CID 140638026) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
PubChem CID140638026
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
SMILESCCCCCC(CC)OC(=O)c1ccc(C(=O)OCCCCCCC(C)C)cc1
InChIInChI=1S/C25H40O4/c1-5-7-10-14-23(6-2)29-25(27)22-17-15-21(16-18-22)24(26)28-19-12-9-8-11-13-20(3)4/h15-18,20,23H,5-14,19H2,1-4H3
InChIKeyCJYFPHRODVGYPB-UHFFFAOYSA-N
XLogP6.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.97
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
4-O-hexan-3-yl 1-O-undecyl benzene-1,4-dicarboxylate
CID 91741747
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
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-octan-3-yl 1-O-undecyl benzene-1,2-dicarboxylate
CID 91720849
4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735592

Frequently Asked Questions

What is the IUPAC name of 1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate (CID 140638026) is 1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate is CCCCCC(CC)OC(=O)c1ccc(C(=O)OCCCCCCC(C)C)cc1.
What is the InChIKey of 1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate?
The InChIKey is CJYFPHRODVGYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-5-7-10-14-23(6-2)29-25(27)22-17-15-21(16-18-22)24(26)28-19-12-9-8-11-13-20(3)4/h15-18,20,23H,5-14,19H2,1-4H3.
What are the key properties of 1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate?
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate has a molecular weight of 404.59 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate is sourced from PubChem (CID 140638026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).