1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone

C10H10O3 — CID 57195470

IUPAC1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone
SMILESCC(=O)c1ccc(=CO)c(=CO)c1
InChIInChI=1S/C10H10O3/c1-7(13)8-2-3-9(5-11)10(4-8)6-12/h2-6,11-12H,1H3
InChIKeyBYAIMFCHQTTYTJ-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.48
Rot. Bonds1

About 1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone

1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone (PubChem CID 57195470) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone
PubChem CID57195470
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone
SMILESCC(=O)c1ccc(=CO)c(=CO)c1
InChIInChI=1S/C10H10O3/c1-7(13)8-2-3-9(5-11)10(4-8)6-12/h2-6,11-12H,1H3
InChIKeyBYAIMFCHQTTYTJ-UHFFFAOYSA-N
XLogP0.48
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(E)-2-hydroxyethenyl]-2-propylpyran-4-one
CID 5955283
(2E,4E,6E)-7-hydroxy-4-methylhepta-2,4,6-trienal
CID 70678836
2-Methyl-3-hydroxyethylenepyran-4-one
CID 5986986
4-Ethylcyclohexa-3,5-diene-1,2-dione
CID 85791561
1-(4-Hydroxycyclohexa-1,5-dien-1-yl)ethanone
CID 89070468
Isoprenylbenzoquinone
CID 129668323
1-(3-Hydroxycyclohexa-1,5-dien-1-yl)ethanone
CID 139242860
(E)-2-ethenyl-4-methylidene-5-oxohex-2-enal
CID 145493833
(E,3Z)-3-(1-hydroxyethylidene)hept-4-en-2-one
CID 12838679
4-(2-Methoxyethyl)cyclohexa-2,4-dien-1-one
CID 15471492
(E)-8-hydroxy-6-methylideneoct-4-en-3-one
CID 101848235
2,6-bis[(Z)-2-methoxyethenyl]cyclohexa-2,5-diene-1,4-dione
CID 102396581

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone?
The IUPAC name of 1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone (CID 57195470) is 1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone.
What is the SMILES notation for 1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone?
The canonical SMILES for 1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone is CC(=O)c1ccc(=CO)c(=CO)c1.
What is the InChIKey of 1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone?
The InChIKey is BYAIMFCHQTTYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-7(13)8-2-3-9(5-11)10(4-8)6-12/h2-6,11-12H,1H3.
What are the key properties of 1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone?
1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone has a molecular weight of 178.19 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(hydroxymethylidene)cyclohexa-1,5-dien-1-yl]ethanone is sourced from PubChem (CID 57195470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).