2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate

C22H26O4 — CID 91719911

IUPAC2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
SMILESCCc1cccc(OC(=O)c2ccccc2C(=O)OCCCC(C)C)c1
InChIInChI=1S/C22H26O4/c1-4-17-10-7-11-18(15-17)26-22(24)20-13-6-5-12-19(20)21(23)25-14-8-9-16(2)3/h5-7,10-13,15-16H,4,8-9,14H2,1-3H3
InChIKeyAKVQNGODRHWOKS-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.06
Rot. Bonds8

About 2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate

2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate (PubChem CID 91719911) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
PubChem CID91719911
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
SMILESCCc1cccc(OC(=O)c2ccccc2C(=O)OCCCC(C)C)c1
InChIInChI=1S/C22H26O4/c1-4-17-10-7-11-18(15-17)26-22(24)20-13-6-5-12-19(20)21(23)25-14-8-9-16(2)3/h5-7,10-13,15-16H,4,8-9,14H2,1-3H3
InChIKeyAKVQNGODRHWOKS-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-(3-chlorophenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate
CID 6423643
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
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
4-methylpentyl 2-methylbenzoate
CID 576918
bis(8-methylnonyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502274
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 6423413
2-O-(3-fluorophenyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 91720635
(3-ethylphenyl) 3-methylbutanoate
CID 91711230

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate (CID 91719911) is 2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate is CCc1cccc(OC(=O)c2ccccc2C(=O)OCCCC(C)C)c1.
What is the InChIKey of 2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate?
The InChIKey is AKVQNGODRHWOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-4-17-10-7-11-18(15-17)26-22(24)20-13-6-5-12-19(20)21(23)25-14-8-9-16(2)3/h5-7,10-13,15-16H,4,8-9,14H2,1-3H3.
What are the key properties of 2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate?
2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate has a molecular weight of 354.45 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-ethylphenyl) 1-O-(4-methylpentyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).