3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one

C11H18O2 — CID 14734071

IUPAC3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(O)C1CCCCC1
InChIInChI=1S/C11H18O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h10-11,13H,1,3-7H2,2H3
InChIKeyHRCIMYATPVJNTK-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.07
Rot. Bonds3

About 3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one

3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one (PubChem CID 14734071) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one
PubChem CID14734071
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(O)C1CCCCC1
InChIInChI=1S/C11H18O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h10-11,13H,1,3-7H2,2H3
InChIKeyHRCIMYATPVJNTK-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.07
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 3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one?
The IUPAC name of 3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one (CID 14734071) is 3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one?
The canonical SMILES for 3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one is C=C(C(C)=O)C(O)C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one?
The InChIKey is HRCIMYATPVJNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h10-11,13H,1,3-7H2,2H3.
What are the key properties of 3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one?
3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(hydroxy)methyl]but-3-en-2-one is sourced from PubChem (CID 14734071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).