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

C15H18O4 — CID 91730802

IUPAC3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
SMILESC=C(C)COC(=O)c1cccc(C(=O)OCCC)c1
InChIInChI=1S/C15H18O4/c1-4-8-18-14(16)12-6-5-7-13(9-12)15(17)19-10-11(2)3/h5-7,9H,2,4,8,10H2,1,3H3
InChIKeyXQXFTKNDZPADHS-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.99
Rot. Bonds6

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

3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate (PubChem CID 91730802) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
PubChem CID91730802
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
SMILESC=C(C)COC(=O)c1cccc(C(=O)OCCC)c1
InChIInChI=1S/C15H18O4/c1-4-8-18-14(16)12-6-5-7-13(9-12)15(17)19-10-11(2)3/h5-7,9H,2,4,8,10H2,1,3H3
InChIKeyXQXFTKNDZPADHS-UHFFFAOYSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.99
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

propyl 3-acetylbenzoate
CID 153251461
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
propyl 3-(dipropylcarbamoyl)benzoate
CID 90989239
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
propyl 3-cyanobenzoate
CID 43389575
propyl 3-(3-hydroxypropyl)benzoate
CID 10443536
propyl 3-(methoxymethyl)benzoate
CID 78846700
diethyl benzene-1,3-dicarboxylate
CID 12491
3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91731173
propyl acetate;propyl benzoate
CID 123140515

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate (CID 91730802) is 3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate is C=C(C)COC(=O)c1cccc(C(=O)OCCC)c1.
What is the InChIKey of 3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate?
The InChIKey is XQXFTKNDZPADHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-8-18-14(16)12-6-5-7-13(9-12)15(17)19-10-11(2)3/h5-7,9H,2,4,8,10H2,1,3H3.
What are the key properties of 3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate?
3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 91730802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).