3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one

C11H16O4 — CID 163189240

IUPAC3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one
SMILESCC(C)CC(=O)C1(O)C=C(O)C=C(O)C1
InChIInChI=1S/C11H16O4/c1-7(2)3-10(14)11(15)5-8(12)4-9(13)6-11/h4-5,7,12-13,15H,3,6H2,1-2H3
InChIKeyYWNGALHNOYWZNC-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.62
Rot. Bonds3

About 3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one

3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one (PubChem CID 163189240) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one
PubChem CID163189240
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one
SMILESCC(C)CC(=O)C1(O)C=C(O)C=C(O)C1
InChIInChI=1S/C11H16O4/c1-7(2)3-10(14)11(15)5-8(12)4-9(13)6-11/h4-5,7,12-13,15H,3,6H2,1-2H3
InChIKeyYWNGALHNOYWZNC-UHFFFAOYSA-N
XLogP1.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one (CID 163189240) is 3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one is CC(C)CC(=O)C1(O)C=C(O)C=C(O)C1.
What is the InChIKey of 3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one?
The InChIKey is YWNGALHNOYWZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-7(2)3-10(14)11(15)5-8(12)4-9(13)6-11/h4-5,7,12-13,15H,3,6H2,1-2H3.
What are the key properties of 3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one?
3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one has a molecular weight of 212.24 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)butan-1-one is sourced from PubChem (CID 163189240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).