1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone

C9H12O2 — CID 143754731

IUPAC1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone
SMILESCC(=O)C1=CCCCC=C1O
InChIInChI=1S/C9H12O2/c1-7(10)8-5-3-2-4-6-9(8)11/h5-6,11H,2-4H2,1H3
InChIKeyPYWBRFFMUXEBLN-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.13
Rot. Bonds1

About 1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone

1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone (PubChem CID 143754731) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone
PubChem CID143754731
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone
SMILESCC(=O)C1=CCCCC=C1O
InChIInChI=1S/C9H12O2/c1-7(10)8-5-3-2-4-6-9(8)11/h5-6,11H,2-4H2,1H3
InChIKeyPYWBRFFMUXEBLN-UHFFFAOYSA-N
XLogP2.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone?
The IUPAC name of 1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone (CID 143754731) is 1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone.
What is the SMILES notation for 1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone?
The canonical SMILES for 1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone is CC(=O)C1=CCCCC=C1O.
What is the InChIKey of 1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone?
The InChIKey is PYWBRFFMUXEBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(10)8-5-3-2-4-6-9(8)11/h5-6,11H,2-4H2,1H3.
What are the key properties of 1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone?
1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone has a molecular weight of 152.19 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxycyclohepta-1,6-dien-1-yl)ethanone is sourced from PubChem (CID 143754731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).