3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one

C8H12O4 — CID 165408088

IUPAC3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
SMILESCOC1=C(O)CC(CO)CC1=O
InChIInChI=1S/C8H12O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h5,9-10H,2-4H2,1H3
InChIKeyJJAAGSRWLYKIER-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.37
Rot. Bonds2

About 3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one

3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one (PubChem CID 165408088) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
PubChem CID165408088
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one
SMILESCOC1=C(O)CC(CO)CC1=O
InChIInChI=1S/C8H12O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h5,9-10H,2-4H2,1H3
InChIKeyJJAAGSRWLYKIER-UHFFFAOYSA-N
XLogP0.37
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one (CID 165408088) is 3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one is COC1=C(O)CC(CO)CC1=O.
What is the InChIKey of 3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one?
The InChIKey is JJAAGSRWLYKIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-12-8-6(10)2-5(4-9)3-7(8)11/h5,9-10H,2-4H2,1H3.
What are the key properties of 3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one?
3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 165408088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).