6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one

C11H14O2 — CID 71476624

IUPAC6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCCC(C)c1cccc(O)c(=O)c1
InChIInChI=1S/C11H14O2/c1-3-8(2)9-5-4-6-10(12)11(13)7-9/h4-8H,3H2,1-2H3,(H,12,13)
InChIKeyQSELYFLDJMFIRZ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.27
Rot. Bonds2

About 6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one

6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 71476624) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID71476624
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESCCC(C)c1cccc(O)c(=O)c1
InChIInChI=1S/C11H14O2/c1-3-8(2)9-5-4-6-10(12)11(13)7-9/h4-8H,3H2,1-2H3,(H,12,13)
InChIKeyQSELYFLDJMFIRZ-UHFFFAOYSA-N
XLogP2.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 71476624) is 6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one is CCC(C)c1cccc(O)c(=O)c1.
What is the InChIKey of 6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is QSELYFLDJMFIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-8(2)9-5-4-6-10(12)11(13)7-9/h4-8H,3H2,1-2H3,(H,12,13).
What are the key properties of 6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one?
6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 71476624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).