4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione

C12H18O5 — CID 158242254

IUPAC4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione
SMILESC=CC(=O)C(C)(C(=O)C=C)C(CO)(CO)CO
InChIInChI=1S/C12H18O5/c1-4-9(16)11(3,10(17)5-2)12(6-13,7-14)8-15/h4-5,13-15H,1-2,6-8H2,3H3
InChIKeyJRWZDMXMQIRLQA-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.53
Rot. Bonds8

About 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione

4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione (PubChem CID 158242254) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione
PubChem CID158242254
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione
SMILESC=CC(=O)C(C)(C(=O)C=C)C(CO)(CO)CO
InChIInChI=1S/C12H18O5/c1-4-9(16)11(3,10(17)5-2)12(6-13,7-14)8-15/h4-5,13-15H,1-2,6-8H2,3H3
InChIKeyJRWZDMXMQIRLQA-UHFFFAOYSA-N
XLogP-0.53
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.53
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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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione?
The IUPAC name of 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione (CID 158242254) is 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione is C=CC(=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]-4-methylhepta-1,6-diene-3,5-dione?
The InChIKey is JRWZDMXMQIRLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-9(16)11(3,10(17)5-2)12(6-13,7-14)8-15/h4-5,13-15H,1-2,6-8H2,3H3.
What are the key properties of 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione?
4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione has a molecular weight of 242.27 g/mol, XLogP of -0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 158242254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).