3,4-bis(prop-2-enyl)phthalic acid;phthalic acid

C22H20O8 — CID 175060882

IUPAC3,4-bis(prop-2-enyl)phthalic acid;phthalic acid
SMILESC=CCc1ccc(C(=O)O)c(C(=O)O)c1CC=C.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C14H14O4.C8H6O4/c1-3-5-9-7-8-11(13(15)16)12(14(17)18)10(9)6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18);1-4H,(H,9,10)(H,11,12)
InChIKeyMPDGAVPYRXUXIR-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.62
Rot. Bonds8

About 3,4-bis(prop-2-enyl)phthalic acid;phthalic acid

3,4-bis(prop-2-enyl)phthalic acid;phthalic acid (PubChem CID 175060882) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is 3,4-bis(prop-2-enyl)phthalic acid;phthalic acid.

Molecular Properties

Compound Name3,4-bis(prop-2-enyl)phthalic acid;phthalic acid
PubChem CID175060882
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name3,4-bis(prop-2-enyl)phthalic acid;phthalic acid
SMILESC=CCc1ccc(C(=O)O)c(C(=O)O)c1CC=C.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C14H14O4.C8H6O4/c1-3-5-9-7-8-11(13(15)16)12(14(17)18)10(9)6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18);1-4H,(H,9,10)(H,11,12)
InChIKeyMPDGAVPYRXUXIR-UHFFFAOYSA-N
XLogP3.62
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-prop-2-enylphthalic acid
CID 66633539
2-prop-2-enylbenzoic acid
CID 2752991
2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid
CID 67766519
3,4-bis(3-amino-3-phenylsulfanylprop-2-enyl)phthalic acid
CID 67680841
4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid
CID 139984847
3-amino-2-prop-2-enylbenzoic acid
CID 66692931
2,3-bis(prop-2-enyl)benzoyl chloride
CID 87350245
1-[2,3-bis(prop-2-enyl)phenyl]ethanone
CID 173386054
3,4-diethylphthalic acid;2-methoxycarbonylbenzoic acid
CID 175740531
3-hydroxy-2-methyl-4-prop-2-enylbenzoic acid
CID 90408616
1-prop-2-enyl-9H-fluorene-2,3-dicarboxylic acid
CID 139570537
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(prop-2-enyl)phthalic acid;phthalic acid?
The IUPAC name of 3,4-bis(prop-2-enyl)phthalic acid;phthalic acid (CID 175060882) is 3,4-bis(prop-2-enyl)phthalic acid;phthalic acid.
What is the SMILES notation for 3,4-bis(prop-2-enyl)phthalic acid;phthalic acid?
The canonical SMILES for 3,4-bis(prop-2-enyl)phthalic acid;phthalic acid is C=CCc1ccc(C(=O)O)c(C(=O)O)c1CC=C.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 3,4-bis(prop-2-enyl)phthalic acid;phthalic acid?
The InChIKey is MPDGAVPYRXUXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4.C8H6O4/c1-3-5-9-7-8-11(13(15)16)12(14(17)18)10(9)6-4-2;9-7(10)5-3-1-2-4-6(5)8(11)12/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18);1-4H,(H,9,10)(H,11,12).
What are the key properties of 3,4-bis(prop-2-enyl)phthalic acid;phthalic acid?
3,4-bis(prop-2-enyl)phthalic acid;phthalic acid has a molecular weight of 412.39 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(prop-2-enyl)phthalic acid;phthalic acid is sourced from PubChem (CID 175060882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).