4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate

C19H28O4 — CID 91698511

IUPAC4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
SMILESCCCCCOC(=O)c1ccc(C(=O)OCCCC(C)C)cc1
InChIInChI=1S/C19H28O4/c1-4-5-6-13-22-18(20)16-9-11-17(12-10-16)19(21)23-14-7-8-15(2)3/h9-12,15H,4-8,13-14H2,1-3H3
InChIKeyYXVZOLQQMOETPZ-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.63
Rot. Bonds10

About 4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate

4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate (PubChem CID 91698511) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
PubChem CID91698511
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
SMILESCCCCCOC(=O)c1ccc(C(=O)OCCCC(C)C)cc1
InChIInChI=1S/C19H28O4/c1-4-5-6-13-22-18(20)16-9-11-17(12-10-16)19(21)23-14-7-8-15(2)3/h9-12,15H,4-8,13-14H2,1-3H3
InChIKeyYXVZOLQQMOETPZ-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.63
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-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735592
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
4-methylpentyl 4-fluorobenzoate
CID 579315

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate (CID 91698511) is 4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate is CCCCCOC(=O)c1ccc(C(=O)OCCCC(C)C)cc1.
What is the InChIKey of 4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate?
The InChIKey is YXVZOLQQMOETPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-5-6-13-22-18(20)16-9-11-17(12-10-16)19(21)23-14-7-8-15(2)3/h9-12,15H,4-8,13-14H2,1-3H3.
What are the key properties of 4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate?
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91698511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).