1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone

C9H14O2 — CID 168967448

IUPAC1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C(CO)CCCC1
InChIInChI=1S/C9H14O2/c1-7(11)9-5-3-2-4-8(9)6-10/h10H,2-6H2,1H3
InChIKeyNZDITYXGQFWPET-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.44
Rot. Bonds2

About 1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone

1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone (PubChem CID 168967448) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone
PubChem CID168967448
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone
SMILESCC(=O)C1=C(CO)CCCC1
InChIInChI=1S/C9H14O2/c1-7(11)9-5-3-2-4-8(9)6-10/h10H,2-6H2,1H3
InChIKeyNZDITYXGQFWPET-UHFFFAOYSA-N
XLogP1.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone (CID 168967448) is 1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone is CC(=O)C1=C(CO)CCCC1.
What is the InChIKey of 1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone?
The InChIKey is NZDITYXGQFWPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(11)9-5-3-2-4-8(9)6-10/h10H,2-6H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone?
1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone has a molecular weight of 154.21 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)cyclohexen-1-yl]ethanone is sourced from PubChem (CID 168967448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).