2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate

C19H28O4 — CID 6423392

IUPAC2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OCCCC(C)C
InChIInChI=1S/C19H28O4/c1-4-5-8-13-22-18(20)16-11-6-7-12-17(16)19(21)23-14-9-10-15(2)3/h6-7,11-12,15H,4-5,8-10,13-14H2,1-3H3
InChIKeyRIQXMEKYFHDVKP-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.63
Rot. Bonds10

About 2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate

2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate (PubChem CID 6423392) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
PubChem CID6423392
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
SMILESCCCCCOC(=O)c1ccccc1C(=O)OCCCC(C)C
InChIInChI=1S/C19H28O4/c1-4-5-8-13-22-18(20)16-11-6-7-12-17(16)19(21)23-14-9-10-15(2)3/h6-7,11-12,15H,4-5,8-10,13-14H2,1-3H3
InChIKeyRIQXMEKYFHDVKP-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

bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
2-O-(6-methylheptan-2-yl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 91720789
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate (CID 6423392) is 2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate is CCCCCOC(=O)c1ccccc1C(=O)OCCCC(C)C.
What is the InChIKey of 2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate?
The InChIKey is RIQXMEKYFHDVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-5-8-13-22-18(20)16-11-6-7-12-17(16)19(21)23-14-9-10-15(2)3/h6-7,11-12,15H,4-5,8-10,13-14H2,1-3H3.
What are the key properties of 2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate?
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-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 2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).