1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone

C9H12O2 — CID 141023556

IUPAC1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1(CO)C=CC=CC1
InChIInChI=1S/C9H12O2/c1-8(11)9(7-10)5-3-2-4-6-9/h2-5,10H,6-7H2,1H3
InChIKeyKWRZWFQKWXBCFM-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.07
Rot. Bonds2

About 1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone

1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 141023556) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone
PubChem CID141023556
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone
SMILESCC(=O)C1(CO)C=CC=CC1
InChIInChI=1S/C9H12O2/c1-8(11)9(7-10)5-3-2-4-6-9/h2-5,10H,6-7H2,1H3
InChIKeyKWRZWFQKWXBCFM-UHFFFAOYSA-N
XLogP1.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 21221967
acetic acid;1-ethylcyclohexa-2,4-dien-1-amine
CID 53446414
1-[2-(dimethylamino)ethyl]cyclohexa-2,4-diene-1-carboxamide
CID 70509598
(1-acetylcyclohexa-2,4-dien-1-yl)boronic acid
CID 142702865
1-[3-(dimethylamino)propyl]cyclohexa-2,4-diene-1-carboxamide
CID 70509937
1-(1-benzylcyclohexa-2,4-dien-1-yl)hexan-1-one
CID 175608884
(1-ethylcyclohexa-2,4-dien-1-yl) acetate
CID 70149319
2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-2-oxoacetic acid
CID 175514210
dimethyl cyclohexa-2,4-diene-1,1-dicarboxylate
CID 12865894
1-[2-(hydroxymethyl)-1H-pyridin-2-yl]ethanone
CID 174946591
1-(1-acetylcyclopenta-2,4-dien-1-yl)ethanone
CID 15072307
acetic acid;bis(cyclopenta-1,3-diene)
CID 67827071

Frequently Asked Questions

What is the IUPAC name of 1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone (CID 141023556) is 1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone is CC(=O)C1(CO)C=CC=CC1.
What is the InChIKey of 1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is KWRZWFQKWXBCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-8(11)9(7-10)5-3-2-4-6-9/h2-5,10H,6-7H2,1H3.
What are the key properties of 1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone?
1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 152.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(hydroxymethyl)cyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 141023556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).