1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one

C12H18O2 — CID 150131226

IUPAC1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one
SMILESCCCC(=O)CC1=CCC(C)(O)C=C1
InChIInChI=1S/C12H18O2/c1-3-4-11(13)9-10-5-7-12(2,14)8-6-10/h5-7,14H,3-4,8-9H2,1-2H3
InChIKeyFBHBHGFZFXWKJJ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.38
Rot. Bonds4

About 1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one

1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one (PubChem CID 150131226) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one
PubChem CID150131226
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one
SMILESCCCC(=O)CC1=CCC(C)(O)C=C1
InChIInChI=1S/C12H18O2/c1-3-4-11(13)9-10-5-7-12(2,14)8-6-10/h5-7,14H,3-4,8-9H2,1-2H3
InChIKeyFBHBHGFZFXWKJJ-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one?
The IUPAC name of 1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one (CID 150131226) is 1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one.
What is the SMILES notation for 1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one?
The canonical SMILES for 1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one is CCCC(=O)CC1=CCC(C)(O)C=C1.
What is the InChIKey of 1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one?
The InChIKey is FBHBHGFZFXWKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-11(13)9-10-5-7-12(2,14)8-6-10/h5-7,14H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one?
1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)pentan-2-one is sourced from PubChem (CID 150131226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).