2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid

C15H16O7 — CID 175321017

IUPAC2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid
SMILESCOc1cc(C=CC(=O)C(CCC(=O)O)C(=O)O)ccc1O
InChIInChI=1S/C15H16O7/c1-22-13-8-9(3-6-12(13)17)2-5-11(16)10(15(20)21)4-7-14(18)19/h2-3,5-6,8,10,17H,4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyQSXWKAYDBODZTL-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.55
Rot. Bonds8

About 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid

2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid (PubChem CID 175321017) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid.

Molecular Properties

Compound Name2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid
PubChem CID175321017
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid
SMILESCOc1cc(C=CC(=O)C(CCC(=O)O)C(=O)O)ccc1O
InChIInChI=1S/C15H16O7/c1-22-13-8-9(3-6-12(13)17)2-5-11(16)10(15(20)21)4-7-14(18)19/h2-3,5-6,8,10,17H,4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyQSXWKAYDBODZTL-UHFFFAOYSA-N
XLogP1.55
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid
CID 123807494
ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate
CID 74385235
4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid
CID 175117816
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
CID 46202731
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
3-[4-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 155521354
2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid
CID 170359014

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid?
The IUPAC name of 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid (CID 175321017) is 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid.
What is the SMILES notation for 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid?
The canonical SMILES for 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid is COc1cc(C=CC(=O)C(CCC(=O)O)C(=O)O)ccc1O.
What is the InChIKey of 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid?
The InChIKey is QSXWKAYDBODZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-22-13-8-9(3-6-12(13)17)2-5-11(16)10(15(20)21)4-7-14(18)19/h2-3,5-6,8,10,17H,4,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid?
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid has a molecular weight of 308.29 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid is sourced from PubChem (CID 175321017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).