1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate

C17H22O4 — CID 91719825

IUPAC1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate
SMILESC=C(C)CCOC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C17H22O4/c1-4-5-11-20-16(18)14-8-6-7-9-15(14)17(19)21-12-10-13(2)3/h6-9H,2,4-5,10-12H2,1,3H3
InChIKeyARESCACWSBZMSC-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.77
Rot. Bonds8

About 1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate

1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate (PubChem CID 91719825) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate
PubChem CID91719825
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate
SMILESC=C(C)CCOC(=O)c1ccccc1C(=O)OCCCC
InChIInChI=1S/C17H22O4/c1-4-5-11-20-16(18)14-8-6-7-9-15(14)17(19)21-12-10-13(2)3/h6-9H,2,4-5,10-12H2,1,3H3
InChIKeyARESCACWSBZMSC-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate (CID 91719825) is 1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate is C=C(C)CCOC(=O)c1ccccc1C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate?
The InChIKey is ARESCACWSBZMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-5-11-20-16(18)14-8-6-7-9-15(14)17(19)21-12-10-13(2)3/h6-9H,2,4-5,10-12H2,1,3H3.
What are the key properties of 1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate?
1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate has a molecular weight of 290.36 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-(3-methylbut-3-enyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 91719825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).