(E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid

C18H18O6 — CID 23193063

IUPAC(E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(/C=C(\C)C(=O)O)c(/C=C(\C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C18H18O6/c1-10(16(19)20)6-13-4-5-14(7-11(2)17(21)22)15(9-13)8-12(3)18(23)24/h4-9H,1-3H3,(H,19,20)(H,21,22)(H,23,24)/b10-6+,11-7+,12-8+
InChIKeyBGBWHTHBKNVLNY-LRVPIKKLSA-N
MW330.34 g/mol
LogP3.15
Rot. Bonds6

About (E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23193063) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23193063
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(/C=C(\C)C(=O)O)c(/C=C(\C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C18H18O6/c1-10(16(19)20)6-13-4-5-14(7-11(2)17(21)22)15(9-13)8-12(3)18(23)24/h4-9H,1-3H3,(H,19,20)(H,21,22)(H,23,24)/b10-6+,11-7+,12-8+
InChIKeyBGBWHTHBKNVLNY-LRVPIKKLSA-N
XLogP3.15
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid
CID 69361395
(E)-3-[5-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid
CID 67681172
(E)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enoic acid
CID 55255383
(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid
CID 83229880
(E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid
CID 67681163
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
(E)-3-(2,4-dihydroxyphenyl)-2-methylprop-2-enoic acid
CID 18785337
2-methyl-3-(3-phenylphenyl)prop-2-enoic acid
CID 68509720
2-methyl-3-(4-methylsulfinylphenyl)prop-2-enoic acid
CID 70464534
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid (CID 23193063) is (E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(/C=C(\C)C(=O)O)c(/C=C(\C)C(=O)O)c1)C(=O)O.
What is the InChIKey of (E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is BGBWHTHBKNVLNY-LRVPIKKLSA-N. The full InChI is InChI=1S/C18H18O6/c1-10(16(19)20)6-13-4-5-14(7-11(2)17(21)22)15(9-13)8-12(3)18(23)24/h4-9H,1-3H3,(H,19,20)(H,21,22)(H,23,24)/b10-6+,11-7+,12-8+.
What are the key properties of (E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 330.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23193063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).