3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate

C21H24O5 — CID 91737017

IUPAC3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
SMILESCOc1ccc(OC(=O)c2cccc(C(=O)OCCCC(C)C)c2)cc1
InChIInChI=1S/C21H24O5/c1-15(2)6-5-13-25-20(22)16-7-4-8-17(14-16)21(23)26-19-11-9-18(24-3)10-12-19/h4,7-12,14-15H,5-6,13H2,1-3H3
InChIKeyPYVSIZLMLBGAHJ-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.51
Rot. Bonds8

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

3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate (PubChem CID 91737017) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
PubChem CID91737017
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
SMILESCOc1ccc(OC(=O)c2cccc(C(=O)OCCCC(C)C)c2)cc1
InChIInChI=1S/C21H24O5/c1-15(2)6-5-13-25-20(22)16-7-4-8-17(14-16)21(23)26-19-11-9-18(24-3)10-12-19/h4,7-12,14-15H,5-6,13H2,1-3H3
InChIKeyPYVSIZLMLBGAHJ-UHFFFAOYSA-N
XLogP4.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
3-O-(4-chloro-3-methylphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91736972
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
3-(10-methylundecoxycarbonyl)benzoic acid
CID 162373952
4-methylpentyl 3-[bis(2-methylpropyl)carbamoyl]benzoate
CID 91737153
bis[4-(8-methylnonyl)phenyl] benzene-1,3-dicarboxylate
CID 172795695
3-O-hexan-2-yl 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate
CID 91737143
1-O-dodecyl 3-O-(3-methylbutyl) benzene-1,3-dicarboxylate
CID 91737391
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
4-methylpentyl 3-(butylcarbamoyl)benzoate
CID 91737148
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
3-O-(4-chlorophenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740431

Frequently Asked Questions

What is the IUPAC name of 3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate (CID 91737017) is 3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate is COc1ccc(OC(=O)c2cccc(C(=O)OCCCC(C)C)c2)cc1.
What is the InChIKey of 3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate?
The InChIKey is PYVSIZLMLBGAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-15(2)6-5-13-25-20(22)16-7-4-8-17(14-16)21(23)26-19-11-9-18(24-3)10-12-19/h4,7-12,14-15H,5-6,13H2,1-3H3.
What are the key properties of 3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate?
3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate has a molecular weight of 356.42 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-methoxyphenyl) 1-O-(4-methylpentyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91737017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).