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

C23H30O13 — CID 175796040

IUPAC[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO
InChIInChI=1S/C14H18O7.3C3H4O2/c1-4-10(18)14(11(19)5-2,21-12(20)6-3)13(7-15,8-16)9-17;3*1-2-3(4)5/h4-6,15-17H,1-3,7-9H2;3*2H,1H2,(H,4,5)
InChIKeyAGFKYPJAUGCRDN-UHFFFAOYSA-N
MW514.48 g/mol
LogP-0.30
Rot. Bonds13

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

[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate;tris(prop-2-enoic acid) (PubChem CID 175796040) has the molecular formula C23H30O13 and a molecular weight of 514.48 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;tris(prop-2-enoic acid).

Molecular Properties

Compound Name[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate;tris(prop-2-enoic acid)
PubChem CID175796040
Molecular FormulaC23H30O13
Molecular Weight514.48 g/mol
Exact Mass514.17
IUPAC Name[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate;tris(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)OC(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CO
InChIInChI=1S/C14H18O7.3C3H4O2/c1-4-10(18)14(11(19)5-2,21-12(20)6-3)13(7-15,8-16)9-17;3*1-2-3(4)5/h4-6,15-17H,1-3,7-9H2;3*2H,1H2,(H,4,5)
InChIKeyAGFKYPJAUGCRDN-UHFFFAOYSA-N
XLogP-0.30
TPSA233.03 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 5-0.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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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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;tris(prop-2-enoic acid)?
The IUPAC name of [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate;tris(prop-2-enoic acid) (CID 175796040) is [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate;tris(prop-2-enoic acid).
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;tris(prop-2-enoic acid)?
The canonical SMILES for [4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate;tris(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.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;tris(prop-2-enoic acid)?
The InChIKey is AGFKYPJAUGCRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7.3C3H4O2/c1-4-10(18)14(11(19)5-2,21-12(20)6-3)13(7-15,8-16)9-17;3*1-2-3(4)5/h4-6,15-17H,1-3,7-9H2;3*2H,1H2,(H,4,5).
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;tris(prop-2-enoic acid)?
[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate;tris(prop-2-enoic acid) has a molecular weight of 514.48 g/mol, XLogP of -0.30, 13 rotatable bonds, 6 hydrogen bond donors, and 10 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;tris(prop-2-enoic acid) is sourced from PubChem (CID 175796040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).