4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione

C15H20O6 — CID 88736259

IUPAC4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione
SMILESC=CC(=O)C(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CCO
InChIInChI=1S/C15H20O6/c1-4-11(19)15(12(20)5-2,13(21)6-3)14(9-17,10-18)7-8-16/h4-6,16-18H,1-3,7-10H2
InChIKeyYWVNTEZZSIEBLH-UHFFFAOYSA-N
MW296.32 g/mol
LogP-0.41
Rot. Bonds11

About 4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione

4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione (PubChem CID 88736259) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione
PubChem CID88736259
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione
SMILESC=CC(=O)C(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CCO
InChIInChI=1S/C15H20O6/c1-4-11(19)15(12(20)5-2,13(21)6-3)14(9-17,10-18)7-8-16/h4-6,16-18H,1-3,7-10H2
InChIKeyYWVNTEZZSIEBLH-UHFFFAOYSA-N
XLogP-0.41
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione?
The IUPAC name of 4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione (CID 88736259) is 4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione is C=CC(=O)C(C(=O)C=C)(C(=O)C=C)C(CO)(CO)CCO.
What is the InChIKey of 4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione?
The InChIKey is YWVNTEZZSIEBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-11(19)15(12(20)5-2,13(21)6-3)14(9-17,10-18)7-8-16/h4-6,16-18H,1-3,7-10H2.
What are the key properties of 4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione?
4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione has a molecular weight of 296.32 g/mol, XLogP of -0.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 88736259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).