1-(1-hydroxycyclohexyl)prop-2-en-1-one

C9H14O2 — CID 3496146

IUPAC1-(1-hydroxycyclohexyl)prop-2-en-1-one
SMILESC=CC(=O)C1(O)CCCCC1
InChIInChI=1S/C9H14O2/c1-2-8(10)9(11)6-4-3-5-7-9/h2,11H,1,3-7H2
InChIKeyQGYDGVZQQKUMQO-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.44
Rot. Bonds2

About 1-(1-hydroxycyclohexyl)prop-2-en-1-one

1-(1-hydroxycyclohexyl)prop-2-en-1-one (PubChem CID 3496146) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-(1-hydroxycyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-hydroxycyclohexyl)prop-2-en-1-one
PubChem CID3496146
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-(1-hydroxycyclohexyl)prop-2-en-1-one
SMILESC=CC(=O)C1(O)CCCCC1
InChIInChI=1S/C9H14O2/c1-2-8(10)9(11)6-4-3-5-7-9/h2,11H,1,3-7H2
InChIKeyQGYDGVZQQKUMQO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxycyclohexyl)prop-2-en-1-one?
The IUPAC name of 1-(1-hydroxycyclohexyl)prop-2-en-1-one (CID 3496146) is 1-(1-hydroxycyclohexyl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-hydroxycyclohexyl)prop-2-en-1-one?
The canonical SMILES for 1-(1-hydroxycyclohexyl)prop-2-en-1-one is C=CC(=O)C1(O)CCCCC1.
What is the InChIKey of 1-(1-hydroxycyclohexyl)prop-2-en-1-one?
The InChIKey is QGYDGVZQQKUMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-8(10)9(11)6-4-3-5-7-9/h2,11H,1,3-7H2.
What are the key properties of 1-(1-hydroxycyclohexyl)prop-2-en-1-one?
1-(1-hydroxycyclohexyl)prop-2-en-1-one 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-(1-hydroxycyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 3496146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).