1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone

C9H12O3 — CID 97049925

IUPAC1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone
SMILESCOCC(=O)[C@]1(O)C=CC=CC1
InChIInChI=1S/C9H12O3/c1-12-7-8(10)9(11)5-3-2-4-6-9/h2-5,11H,6-7H2,1H3/t9-/m0/s1
InChIKeyPCYDOLKQHNUSDL-VIFPVBQESA-N
MW168.19 g/mol
LogP0.45
Rot. Bonds3

About 1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone

1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone (PubChem CID 97049925) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone
PubChem CID97049925
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone
SMILESCOCC(=O)[C@]1(O)C=CC=CC1
InChIInChI=1S/C9H12O3/c1-12-7-8(10)9(11)5-3-2-4-6-9/h2-5,11H,6-7H2,1H3/t9-/m0/s1
InChIKeyPCYDOLKQHNUSDL-VIFPVBQESA-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 1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone (CID 97049925) is 1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone is COCC(=O)[C@]1(O)C=CC=CC1.
What is the InChIKey of 1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone?
The InChIKey is PCYDOLKQHNUSDL-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12O3/c1-12-7-8(10)9(11)5-3-2-4-6-9/h2-5,11H,6-7H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone?
1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone 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 1-[(1R)-1-hydroxycyclohexa-2,4-dien-1-yl]-2-methoxyethanone is sourced from PubChem (CID 97049925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).