4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate

C20H30O4 — CID 91735592

IUPAC4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
SMILESCCCCCOC(=O)c1ccc(C(=O)OC(C)CCC(C)C)cc1
InChIInChI=1S/C20H30O4/c1-5-6-7-14-23-19(21)17-10-12-18(13-11-17)20(22)24-16(4)9-8-15(2)3/h10-13,15-16H,5-9,14H2,1-4H3
InChIKeyITYJDWCJXJBUCO-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.02
Rot. Bonds10

About 4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate

4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate (PubChem CID 91735592) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
PubChem CID91735592
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
SMILESCCCCCOC(=O)c1ccc(C(=O)OC(C)CCC(C)C)cc1
InChIInChI=1S/C20H30O4/c1-5-6-7-14-23-19(21)17-10-12-18(13-11-17)20(22)24-16(4)9-8-15(2)3/h10-13,15-16H,5-9,14H2,1-4H3
InChIKeyITYJDWCJXJBUCO-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.02
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-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
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
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91743407
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
1-O-heptyl 3-O-hexan-2-yl benzene-1,3-dicarboxylate
CID 91724637
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737143
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026

Frequently Asked Questions

What is the IUPAC name of 4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate (CID 91735592) is 4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate is CCCCCOC(=O)c1ccc(C(=O)OC(C)CCC(C)C)cc1.
What is the InChIKey of 4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate?
The InChIKey is ITYJDWCJXJBUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-6-7-14-23-19(21)17-10-12-18(13-11-17)20(22)24-16(4)9-8-15(2)3/h10-13,15-16H,5-9,14H2,1-4H3.
What are the key properties of 4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate?
4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91735592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).