1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone

C10H12O5 — CID 151739495

IUPAC1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCC(=O)C1=C(O)C(O)(C(C)=O)C(O)C=C1
InChIInChI=1S/C10H12O5/c1-5(11)7-3-4-8(13)10(15,6(2)12)9(7)14/h3-4,8,13-15H,1-2H3
InChIKeyRMFPFEXUWWWJHL-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.36
Rot. Bonds2

About 1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone

1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 151739495) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone
PubChem CID151739495
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone
SMILESCC(=O)C1=C(O)C(O)(C(C)=O)C(O)C=C1
InChIInChI=1S/C10H12O5/c1-5(11)7-3-4-8(13)10(15,6(2)12)9(7)14/h3-4,8,13-15H,1-2H3
InChIKeyRMFPFEXUWWWJHL-UHFFFAOYSA-N
XLogP-0.36
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone (CID 151739495) is 1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone is CC(=O)C1=C(O)C(O)(C(C)=O)C(O)C=C1.
What is the InChIKey of 1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is RMFPFEXUWWWJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-5(11)7-3-4-8(13)10(15,6(2)12)9(7)14/h3-4,8,13-15H,1-2H3.
What are the key properties of 1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone?
1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 212.20 g/mol, XLogP of -0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-2,3,4-trihydroxycyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 151739495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).