3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate

C15H18O5 — CID 143811775

IUPAC3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate
SMILESC=COCCCCOC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C15H18O5/c1-3-19-9-4-5-10-20-15(17)13-8-6-7-12(11-13)14(16)18-2/h3,6-8,11H,1,4-5,9-10H2,2H3
InChIKeyFYUIEXJGLAOSGS-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.57
Rot. Bonds8

About 3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate

3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 143811775) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID143811775
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate
SMILESC=COCCCCOC(=O)c1cccc(C(=O)OC)c1
InChIInChI=1S/C15H18O5/c1-3-19-9-4-5-10-20-15(17)13-8-6-7-12(11-13)14(16)18-2/h3,6-8,11H,1,4-5,9-10H2,2H3
InChIKeyFYUIEXJGLAOSGS-UHFFFAOYSA-N
XLogP2.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
10-(3-carbonochloridoylbenzoyl)oxydecyl 3-carbonochloridoylbenzoate
CID 87059340
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
CID 70265363
CID 70265363
CID 159558349
CID 159558349
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
bis(6-chlorohexyl) benzene-1,3-dicarboxylate
CID 91724526
3-[1,8-bis(ethenoxy)octan-4-yloxycarbonyl]benzoic acid
CID 118453631
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363

Frequently Asked Questions

What is the IUPAC name of 3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate (CID 143811775) is 3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate is C=COCCCCOC(=O)c1cccc(C(=O)OC)c1.
What is the InChIKey of 3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is FYUIEXJGLAOSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-19-9-4-5-10-20-15(17)13-8-6-7-12(11-13)14(16)18-2/h3,6-8,11H,1,4-5,9-10H2,2H3.
What are the key properties of 3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate?
3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-ethenoxybutyl) 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 143811775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).