3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid

C18H18O8 — CID 18934233

IUPAC3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid
SMILESC=CC(=O)OC(C)c1ccc(C(=O)O)c(C(=O)O)c1C(C)OC(=O)C=C
InChIInChI=1S/C18H18O8/c1-5-13(19)25-9(3)11-7-8-12(17(21)22)16(18(23)24)15(11)10(4)26-14(20)6-2/h5-10H,1-2H2,3-4H3,(H,21,22)(H,23,24)
InChIKeyFMXRWLIOZLBUFO-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.66
Rot. Bonds8

About 3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid

3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid (PubChem CID 18934233) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is 3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid.

Molecular Properties

Compound Name3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid
PubChem CID18934233
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid
SMILESC=CC(=O)OC(C)c1ccc(C(=O)O)c(C(=O)O)c1C(C)OC(=O)C=C
InChIInChI=1S/C18H18O8/c1-5-13(19)25-9(3)11-7-8-12(17(21)22)16(18(23)24)15(11)10(4)26-14(20)6-2/h5-10H,1-2H2,3-4H3,(H,21,22)(H,23,24)
InChIKeyFMXRWLIOZLBUFO-UHFFFAOYSA-N
XLogP2.66
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-phenylethyl prop-2-enoate
CID 175321764
1-[2,4-bis(phenylsulfanyl)phenyl]ethyl prop-2-enoate
CID 118070006
3,4-bis[1-[1-(1-ethoxyethoxy)ethoxy]ethyl]phthalic acid
CID 121375656
1-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-yl)ethyl prop-2-enoate
CID 163701901
1-[2,3-bis(methylcarbamoyl)phenyl]ethyl prop-2-enoate
CID 18934405
1-(2-acetyloxyphenyl)ethyl prop-2-enoate
CID 175062364
1-[2-(methylamino)phenyl]ethyl prop-2-enoate
CID 70261279
2-(1-prop-2-enoyloxyethoxy)benzoic acid
CID 18934237
2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
CID 71391370
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
1-(4-methylsulfanylphenyl)ethyl prop-2-enoate
CID 156761876
1-[4-[4-(1-prop-2-enoyloxyethyl)phenoxy]carbonyloxyphenyl]ethyl prop-2-enoate
CID 139655481

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid?
The IUPAC name of 3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid (CID 18934233) is 3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid.
What is the SMILES notation for 3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid?
The canonical SMILES for 3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid is C=CC(=O)OC(C)c1ccc(C(=O)O)c(C(=O)O)c1C(C)OC(=O)C=C.
What is the InChIKey of 3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid?
The InChIKey is FMXRWLIOZLBUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8/c1-5-13(19)25-9(3)11-7-8-12(17(21)22)16(18(23)24)15(11)10(4)26-14(20)6-2/h5-10H,1-2H2,3-4H3,(H,21,22)(H,23,24).
What are the key properties of 3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid?
3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid has a molecular weight of 362.33 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1-prop-2-enoyloxyethyl)phthalic acid is sourced from PubChem (CID 18934233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).