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

C16H20O4 — CID 6423572

IUPAC2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OCC=C(C)C
InChIInChI=1S/C16H20O4/c1-4-10-19-15(17)13-7-5-6-8-14(13)16(18)20-11-9-12(2)3/h5-9H,4,10-11H2,1-3H3
InChIKeyAUUPWEGFTWKRIB-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.38
Rot. Bonds6

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

2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate (PubChem CID 6423572) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate
PubChem CID6423572
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OCC=C(C)C
InChIInChI=1S/C16H20O4/c1-4-10-19-15(17)13-7-5-6-8-14(13)16(18)20-11-9-12(2)3/h5-9H,4,10-11H2,1-3H3
InChIKeyAUUPWEGFTWKRIB-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate
CID 6423574
2-O-(2-methylprop-1-enyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 150056408
propyl 2-methylperoxycarbonylbenzoate
CID 151434775
2-O-nonyl 1-O-propyl benzene-1,2-dicarboxylate
CID 525243
propyl 2-methylbenzoate
CID 23432654
dibutyl benzene-1,2-dicarboxylate
CID 69108201
1-O-propyl 2-O-(trihydroxymethyl) benzene-1,2-dicarboxylate
CID 174844226
propyl 2-(methyliminomethyl)benzoate
CID 145402515
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
ethane;propyl 2-bromobenzoate
CID 90697369
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 160618888

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate (CID 6423572) is 2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate is CCCOC(=O)c1ccccc1C(=O)OCC=C(C)C.
What is the InChIKey of 2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate?
The InChIKey is AUUPWEGFTWKRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-10-19-15(17)13-7-5-6-8-14(13)16(18)20-11-9-12(2)3/h5-9H,4,10-11H2,1-3H3.
What are the key properties of 2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate?
2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate has a molecular weight of 276.33 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).