2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate

C19H26O4 — CID 91719910

IUPAC2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
SMILESC=CCCCOC(=O)c1ccccc1C(=O)OCCCC(C)C
InChIInChI=1S/C19H26O4/c1-4-5-8-13-22-18(20)16-11-6-7-12-17(16)19(21)23-14-9-10-15(2)3/h4,6-7,11-12,15H,1,5,8-10,13-14H2,2-3H3
InChIKeyVBRGOLZLSZHHGU-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.40
Rot. Bonds10

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

2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate (PubChem CID 91719910) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
PubChem CID91719910
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
SMILESC=CCCCOC(=O)c1ccccc1C(=O)OCCCC(C)C
InChIInChI=1S/C19H26O4/c1-4-5-8-13-22-18(20)16-11-6-7-12-17(16)19(21)23-14-9-10-15(2)3/h4,6-7,11-12,15H,1,5,8-10,13-14H2,2-3H3
InChIKeyVBRGOLZLSZHHGU-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate
CID 12031226
2-O-pent-4-enyl 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91719806
1-O-octyl 2-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719826
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
4-methylpentyl 2-methylbenzoate
CID 576918
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
bis(7-methyloctyl) benzene-1,2-dicarboxylate;toluene
CID 174765738
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate
CID 67200284
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849

Frequently Asked Questions

What is the IUPAC name of 2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate (CID 91719910) is 2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate is C=CCCCOC(=O)c1ccccc1C(=O)OCCCC(C)C.
What is the InChIKey of 2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate?
The InChIKey is VBRGOLZLSZHHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-4-5-8-13-22-18(20)16-11-6-7-12-17(16)19(21)23-14-9-10-15(2)3/h4,6-7,11-12,15H,1,5,8-10,13-14H2,2-3H3.
What are the key properties of 2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate?
2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate has a molecular weight of 318.41 g/mol, XLogP of 4.40, 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-pent-4-enyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).