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

C8H12O3 — CID 14193313

IUPAC5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)CC(CO)C1
InChIInChI=1S/C8H12O3/c1-11-8-3-6(5-9)2-7(10)4-8/h4,6,9H,2-3,5H2,1H3
InChIKeyXCTDHNSTCCJCRB-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.49
Rot. Bonds2

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

5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one (PubChem CID 14193313) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one
PubChem CID14193313
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)CC(CO)C1
InChIInChI=1S/C8H12O3/c1-11-8-3-6(5-9)2-7(10)4-8/h4,6,9H,2-3,5H2,1H3
InChIKeyXCTDHNSTCCJCRB-UHFFFAOYSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one?
The IUPAC name of 5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one (CID 14193313) is 5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for 5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one is COC1=CC(=O)CC(CO)C1.
What is the InChIKey of 5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one?
The InChIKey is XCTDHNSTCCJCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-11-8-3-6(5-9)2-7(10)4-8/h4,6,9H,2-3,5H2,1H3.
What are the key properties of 5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one?
5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 14193313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).