6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one

C9H16O4 — CID 88527482

IUPAC6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)C(CO)(CO)CO
InChIInChI=1S/C9H16O4/c1-3-8(13)7(2)9(4-10,5-11)6-12/h3,7,10-12H,1,4-6H2,2H3
InChIKeyAWFUBYOIFXQCJU-UHFFFAOYSA-N
MW188.22 g/mol
LogP-0.66
Rot. Bonds6

About 6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one

6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one (PubChem CID 88527482) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one.

Molecular Properties

Compound Name6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one
PubChem CID88527482
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one
SMILESC=CC(=O)C(C)C(CO)(CO)CO
InChIInChI=1S/C9H16O4/c1-3-8(13)7(2)9(4-10,5-11)6-12/h3,7,10-12H,1,4-6H2,2H3
InChIKeyAWFUBYOIFXQCJU-UHFFFAOYSA-N
XLogP-0.66
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one?
The IUPAC name of 6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one (CID 88527482) is 6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one.
What is the SMILES notation for 6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one?
The canonical SMILES for 6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one is C=CC(=O)C(C)C(CO)(CO)CO.
What is the InChIKey of 6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one?
The InChIKey is AWFUBYOIFXQCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-8(13)7(2)9(4-10,5-11)6-12/h3,7,10-12H,1,4-6H2,2H3.
What are the key properties of 6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one?
6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one has a molecular weight of 188.22 g/mol, XLogP of -0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one is sourced from PubChem (CID 88527482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).