2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate

C20H30O4 — CID 23502377

IUPAC2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCCCC(C)C)cccc1C(C)(C)C
InChIInChI=1S/C20H30O4/c1-7-23-19(22)17-15(11-8-12-16(17)20(4,5)6)18(21)24-13-9-10-14(2)3/h8,11-12,14H,7,9-10,13H2,1-6H3
InChIKeyVHSXSPYLTUQDRY-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.75
Rot. Bonds7

About 2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate

2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate (PubChem CID 23502377) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate
PubChem CID23502377
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCCCC(C)C)cccc1C(C)(C)C
InChIInChI=1S/C20H30O4/c1-7-23-19(22)17-15(11-8-12-16(17)20(4,5)6)18(21)24-13-9-10-14(2)3/h8,11-12,14H,7,9-10,13H2,1-6H3
InChIKeyVHSXSPYLTUQDRY-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.75
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
3-tert-butyl-6-ethoxycarbonyl-2-(4-methylpentyl)benzoic acid
CID 69119136
4-methylpentyl 2-methylbenzoate
CID 576918
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate
CID 23502266
2-O-(4-methylpentyl) 1-O-pent-4-enyl benzene-1,2-dicarboxylate
CID 91719910
4-methylpentyl 2-amino-6-methylbenzoate
CID 63446716
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate (CID 23502377) is 2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate is CCOC(=O)c1c(C(=O)OCCCC(C)C)cccc1C(C)(C)C.
What is the InChIKey of 2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate?
The InChIKey is VHSXSPYLTUQDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-7-23-19(22)17-15(11-8-12-16(17)20(4,5)6)18(21)24-13-9-10-14(2)3/h8,11-12,14H,7,9-10,13H2,1-6H3.
What are the key properties of 2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate?
2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.75, 7 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) 3-tert-butylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23502377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).