2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate

C18H26O4 — CID 23502447

IUPAC2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(CC)ccc1C(=O)OCCCC(C)C
InChIInChI=1S/C18H26O4/c1-5-14-9-10-15(16(12-14)18(20)21-6-2)17(19)22-11-7-8-13(3)4/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyCRUBWXYSAZELMA-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.02
Rot. Bonds8

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

2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate (PubChem CID 23502447) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
PubChem CID23502447
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cc(CC)ccc1C(=O)OCCCC(C)C
InChIInChI=1S/C18H26O4/c1-5-14-9-10-15(16(12-14)18(20)21-6-2)17(19)22-11-7-8-13(3)4/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyCRUBWXYSAZELMA-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.02
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

bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate
CID 23502266
5-ethyl-2-(8-methylnonoxycarbonyl)benzoic acid
CID 139911690
1-O-ethyl 2-O-(4-methylpentyl) 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 69118854
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-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid
CID 101299981
2-(2-ethoxycarbonyl-5-ethylbenzoyl)oxyacetic acid
CID 101299980
2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
CID 91719911
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate (CID 23502447) is 2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate is CCOC(=O)c1cc(CC)ccc1C(=O)OCCCC(C)C.
What is the InChIKey of 2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate?
The InChIKey is CRUBWXYSAZELMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-14-9-10-15(16(12-14)18(20)21-6-2)17(19)22-11-7-8-13(3)4/h9-10,12-13H,5-8,11H2,1-4H3.
What are the key properties of 2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate?
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).