4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid

C18H22O6 — CID 154254215

IUPAC4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid
SMILESC=COCC(C)c1cc(C(C)COC=C)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H22O6/c1-5-23-9-11(3)13-7-14(12(4)10-24-6-2)16(18(21)22)8-15(13)17(19)20/h5-8,11-12H,1-2,9-10H2,3-4H3,(H,19,20)(H,21,22)
InChIKeyCXVBBMFITJRVMN-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.61
Rot. Bonds10

About 4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid

4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid (PubChem CID 154254215) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid
PubChem CID154254215
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid
SMILESC=COCC(C)c1cc(C(C)COC=C)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H22O6/c1-5-23-9-11(3)13-7-14(12(4)10-24-6-2)16(18(21)22)8-15(13)17(19)20/h5-8,11-12H,1-2,9-10H2,3-4H3,(H,19,20)(H,21,22)
InChIKeyCXVBBMFITJRVMN-UHFFFAOYSA-N
XLogP3.61
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid (CID 154254215) is 4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid is C=COCC(C)c1cc(C(C)COC=C)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is CXVBBMFITJRVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-5-23-9-11(3)13-7-14(12(4)10-24-6-2)16(18(21)22)8-15(13)17(19)20/h5-8,11-12H,1-2,9-10H2,3-4H3,(H,19,20)(H,21,22).
What are the key properties of 4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid?
4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(1-ethenoxypropan-2-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 154254215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).