6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one

C9H12O3 — CID 173392890

IUPAC6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1(CCO)C=CC=CC1=O
InChIInChI=1S/C9H12O3/c1-12-9(6-7-10)5-3-2-4-8(9)11/h2-5,10H,6-7H2,1H3
InChIKeyRGZSGPOZIFDNOU-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.45
Rot. Bonds3

About 6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one

6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one (PubChem CID 173392890) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one
PubChem CID173392890
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one
SMILESCOC1(CCO)C=CC=CC1=O
InChIInChI=1S/C9H12O3/c1-12-9(6-7-10)5-3-2-4-8(9)11/h2-5,10H,6-7H2,1H3
InChIKeyRGZSGPOZIFDNOU-UHFFFAOYSA-N
XLogP0.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one (CID 173392890) is 6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one is COC1(CCO)C=CC=CC1=O.
What is the InChIKey of 6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one?
The InChIKey is RGZSGPOZIFDNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(6-7-10)5-3-2-4-8(9)11/h2-5,10H,6-7H2,1H3.
What are the key properties of 6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one?
6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one has a molecular weight of 168.19 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-6-methoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 173392890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).