1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one

C11H16O2 — CID 141271633

IUPAC1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1(O)C=CC=CC1
InChIInChI=1S/C11H16O2/c1-9(2)8-10(12)11(13)6-4-3-5-7-11/h3-6,9,13H,7-8H2,1-2H3
InChIKeyDNDGRMAMZFFZGY-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.85
Rot. Bonds3

About 1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one

1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one (PubChem CID 141271633) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one
PubChem CID141271633
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1(O)C=CC=CC1
InChIInChI=1S/C11H16O2/c1-9(2)8-10(12)11(13)6-4-3-5-7-11/h3-6,9,13H,7-8H2,1-2H3
InChIKeyDNDGRMAMZFFZGY-UHFFFAOYSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one (CID 141271633) is 1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one is CC(C)CC(=O)C1(O)C=CC=CC1.
What is the InChIKey of 1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one?
The InChIKey is DNDGRMAMZFFZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-9(2)8-10(12)11(13)6-4-3-5-7-11/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of 1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one?
1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 141271633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).