5,5-bis(hydroxymethyl)hept-1-en-3-one

C9H16O3 — CID 154383351

IUPAC5,5-bis(hydroxymethyl)hept-1-en-3-one
SMILESC=CC(=O)CC(CC)(CO)CO
InChIInChI=1S/C9H16O3/c1-3-8(12)5-9(4-2,6-10)7-11/h3,10-11H,1,4-7H2,2H3
InChIKeyWHIXKSWTBIKNPQ-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.51
Rot. Bonds6

About 5,5-bis(hydroxymethyl)hept-1-en-3-one

5,5-bis(hydroxymethyl)hept-1-en-3-one (PubChem CID 154383351) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5,5-bis(hydroxymethyl)hept-1-en-3-one.

Molecular Properties

Compound Name5,5-bis(hydroxymethyl)hept-1-en-3-one
PubChem CID154383351
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5,5-bis(hydroxymethyl)hept-1-en-3-one
SMILESC=CC(=O)CC(CC)(CO)CO
InChIInChI=1S/C9H16O3/c1-3-8(12)5-9(4-2,6-10)7-11/h3,10-11H,1,4-7H2,2H3
InChIKeyWHIXKSWTBIKNPQ-UHFFFAOYSA-N
XLogP0.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1,4-Dihydroxy-3-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione
CID 20097426
4-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-prop-2-enoylocta-1,7-diene-3,6-dione
CID 54120568
4-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4-prop-2-enoylocta-1,7-diene-3,6-dione
CID 57162924
6-Hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
CID 58363733
6-Hydroxy-5,5-bis(hydroxymethyl)-4-methylhex-1-en-3-one
CID 88527482
4-[1,4-Dihydroxy-2-(hydroxymethyl)butan-2-yl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione
CID 88736259
3-(2-Hydroxyethyl)-3-methylhex-5-en-2-one
CID 89021506
5-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-prop-2-enylocta-1,7-dien-4-one
CID 141571260
4-[3-Hydroxy-2,2-bis(hydroxymethyl)propyl]-4-prop-2-enoylhepta-1,6-diene-3,5-dione
CID 145774595
4-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-1,6-diene-3,5-dione
CID 158242254
4,6-Dihydroxy-5,5-dimethylhex-1-en-3-one
CID 160633194
3,3-Dimethylhept-6-en-2-one;2,2-dimethylhex-5-en-1-ol
CID 161485600

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(hydroxymethyl)hept-1-en-3-one?
The IUPAC name of 5,5-bis(hydroxymethyl)hept-1-en-3-one (CID 154383351) is 5,5-bis(hydroxymethyl)hept-1-en-3-one.
What is the SMILES notation for 5,5-bis(hydroxymethyl)hept-1-en-3-one?
The canonical SMILES for 5,5-bis(hydroxymethyl)hept-1-en-3-one is C=CC(=O)CC(CC)(CO)CO.
What is the InChIKey of 5,5-bis(hydroxymethyl)hept-1-en-3-one?
The InChIKey is WHIXKSWTBIKNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-8(12)5-9(4-2,6-10)7-11/h3,10-11H,1,4-7H2,2H3.
What are the key properties of 5,5-bis(hydroxymethyl)hept-1-en-3-one?
5,5-bis(hydroxymethyl)hept-1-en-3-one has a molecular weight of 172.22 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(hydroxymethyl)hept-1-en-3-one is sourced from PubChem (CID 154383351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).