1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate

C19H28O4 — CID 69118854

IUPAC1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(C)c(CC)cc1C(=O)OCCCC(C)C
InChIInChI=1S/C19H28O4/c1-6-15-12-17(19(21)23-10-8-9-13(3)4)16(11-14(15)5)18(20)22-7-2/h11-13H,6-10H2,1-5H3
InChIKeyGOEIXLWWQZAFAK-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.33
Rot. Bonds8

About 1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate

1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate (PubChem CID 69118854) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
PubChem CID69118854
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(C)c(CC)cc1C(=O)OCCCC(C)C
InChIInChI=1S/C19H28O4/c1-6-15-12-17(19(21)23-10-8-9-13(3)4)16(11-14(15)5)18(20)22-7-2/h11-13H,6-10H2,1-5H3
InChIKeyGOEIXLWWQZAFAK-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.33
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) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502141
1-O-butyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502390
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502143
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate
CID 23502266
4-methylpentyl 2-methylbenzoate
CID 576918
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
bis(8-methylnonyl) 7-oxabicyclo[4.1.0]hepta-1(6),2,4-triene-3,4-dicarboxylate
CID 174368039
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
6-ethoxycarbonyl-3-ethyl-4-methyl-2-(4-methylpentyl)benzoic acid
CID 87702594
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate
CID 23502377

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate (CID 69118854) is 1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate is CCOC(=O)c1cc(C)c(CC)cc1C(=O)OCCCC(C)C.
What is the InChIKey of 1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
The InChIKey is GOEIXLWWQZAFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-15-12-17(19(21)23-10-8-9-13(3)4)16(11-14(15)5)18(20)22-7-2/h11-13H,6-10H2,1-5H3.
What are the key properties of 1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate?
1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 69118854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).