[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate

C14H18O7 — CID 54179173

IUPAC[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO
InChIInChI=1S/C14H18O7/c1-4-10(18)14(11(19)5-2,21-12(20)6-3)13(7-15,8-16)9-17/h4-6,15-17H,1-3,7-9H2
InChIKeyPAOZHGVRGNRBNE-UHFFFAOYSA-N
MW298.29 g/mol
LogP-1.07
Rot. Bonds10

About [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate

[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate (PubChem CID 54179173) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate
PubChem CID54179173
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO
InChIInChI=1S/C14H18O7/c1-4-10(18)14(11(19)5-2,21-12(20)6-3)13(7-15,8-16)9-17/h4-6,15-17H,1-3,7-9H2
InChIKeyPAOZHGVRGNRBNE-UHFFFAOYSA-N
XLogP-1.07
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[6-Hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4-prop-2-enoylnona-1,8-dien-4-yl] prop-2-enoate
CID 20501597
[1-Hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate
CID 20512784
(3-Hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 20746579
[4-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,6-dimethyl-3,5-dioxohepta-1,6-dien-4-yl] 2-methylprop-2-enoate
CID 53725339
[6-Hydroxy-5,5-bis(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate
CID 57158629
[6-Hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)-3,7-dioxo-4,6-di(prop-2-enoyl)nona-1,8-dien-4-yl] prop-2-enoate
CID 70176040
(3-Hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethyl-4-oxo-3-prop-2-enoylhex-5-enoate
CID 88033441
[2-(Hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 88553230
Bis([4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate);hexanedioic acid
CID 88811611
4-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxyhepta-1,6-diene-3,5-dione
CID 140337972
2,2-Bis(hydroxymethyl)propane-1,3-diol;[3-[4-[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl]oxy-2-(hydroxymethyl)-4-oxo-3-prop-2-enoyl-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 160174579
[2-(Hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate
CID 160593443

Frequently Asked Questions

What is the IUPAC name of [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate?
The IUPAC name of [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate (CID 54179173) is [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate.
What is the SMILES notation for [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate?
The canonical SMILES for [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate is C=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO.
What is the InChIKey of [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate?
The InChIKey is PAOZHGVRGNRBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-4-10(18)14(11(19)5-2,21-12(20)6-3)13(7-15,8-16)9-17/h4-6,15-17H,1-3,7-9H2.
What are the key properties of [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate?
[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate has a molecular weight of 298.29 g/mol, XLogP of -1.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate is sourced from PubChem (CID 54179173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).