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

C10H14O4 — CID 171665665

IUPAC2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCC(C)C(=O)C1(O)C=C(O)C=C(O)C1
InChIInChI=1S/C10H14O4/c1-6(2)9(13)10(14)4-7(11)3-8(12)5-10/h3-4,6,11-12,14H,5H2,1-2H3
InChIKeyGLZWNXZZJDXPST-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.23
Rot. Bonds2

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

2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one (PubChem CID 171665665) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one
PubChem CID171665665
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCC(C)C(=O)C1(O)C=C(O)C=C(O)C1
InChIInChI=1S/C10H14O4/c1-6(2)9(13)10(14)4-7(11)3-8(12)5-10/h3-4,6,11-12,14H,5H2,1-2H3
InChIKeyGLZWNXZZJDXPST-UHFFFAOYSA-N
XLogP1.23
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one (CID 171665665) is 2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one is CC(C)C(=O)C1(O)C=C(O)C=C(O)C1.
What is the InChIKey of 2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one?
The InChIKey is GLZWNXZZJDXPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(2)9(13)10(14)4-7(11)3-8(12)5-10/h3-4,6,11-12,14H,5H2,1-2H3.
What are the key properties of 2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one?
2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one has a molecular weight of 198.22 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1,3,5-trihydroxycyclohexa-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 171665665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).