3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid

C13H18O7 — CID 174825638

IUPAC3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid
SMILESC=CC(=O)C(O)=C(C)C(=O)OCCCO.C=CC(=O)O
InChIInChI=1S/C10H14O5.C3H4O2/c1-3-8(12)9(13)7(2)10(14)15-6-4-5-11;1-2-3(4)5/h3,11,13H,1,4-6H2,2H3;2H,1H2,(H,4,5)
InChIKeyHHXXVJPQLAMYSB-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.76
Rot. Bonds7

About 3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid

3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid (PubChem CID 174825638) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid.

Molecular Properties

Compound Name3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid
PubChem CID174825638
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid
SMILESC=CC(=O)C(O)=C(C)C(=O)OCCCO.C=CC(=O)O
InChIInChI=1S/C10H14O5.C3H4O2/c1-3-8(12)9(13)7(2)10(14)15-6-4-5-11;1-2-3(4)5/h3,11,13H,1,4-6H2,2H3;2H,1H2,(H,4,5)
InChIKeyHHXXVJPQLAMYSB-UHFFFAOYSA-N
XLogP0.76
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxypropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 161474315
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
acetyl acetate;3-hydroxypropyl prop-2-enoate
CID 146356068
2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate
CID 175185159
butyl (2Z)-3-hydroxy-2-methylpenta-2,4-dienoate
CID 142744070
3-hydroxypropyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 86583983
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
(E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate
CID 158764825
2-(butylamino)ethyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid
CID 158944800
2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate
CID 87410832
(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
CID 174918745
3-dimethoxysilylpropyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 158298402

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid?
The IUPAC name of 3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid (CID 174825638) is 3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid.
What is the SMILES notation for 3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid?
The canonical SMILES for 3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid is C=CC(=O)C(O)=C(C)C(=O)OCCCO.C=CC(=O)O.
What is the InChIKey of 3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid?
The InChIKey is HHXXVJPQLAMYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5.C3H4O2/c1-3-8(12)9(13)7(2)10(14)15-6-4-5-11;1-2-3(4)5/h3,11,13H,1,4-6H2,2H3;2H,1H2,(H,4,5).
What are the key properties of 3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid?
3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid has a molecular weight of 286.28 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid is sourced from PubChem (CID 174825638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).