1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one

C13H22O2 — CID 76841206

IUPAC1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one
SMILESCC=CC1CCC(C)CC1OCC(C)=O
InChIInChI=1S/C13H22O2/c1-4-5-12-7-6-10(2)8-13(12)15-9-11(3)14/h4-5,10,12-13H,6-9H2,1-3H3
InChIKeyUWPHUBADDHXSLA-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.97
Rot. Bonds4

About 1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one

1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one (PubChem CID 76841206) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one.

Molecular Properties

Compound Name1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one
PubChem CID76841206
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one
SMILESCC=CC1CCC(C)CC1OCC(C)=O
InChIInChI=1S/C13H22O2/c1-4-5-12-7-6-10(2)8-13(12)15-9-11(3)14/h4-5,10,12-13H,6-9H2,1-3H3
InChIKeyUWPHUBADDHXSLA-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one
CID 130410144
2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 7164421
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
2-[(1R,2S,5R)-2-ethenyl-5-methylcyclohexyl]oxyethyl 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl carbonate
CID 163833047
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 92643363
1-[(1R,2S)-2-aminocyclopentyl]oxypropan-2-one
CID 59454034
(5-methyl-2-propan-2-ylcyclohexyl) 6-oxoheptanoate
CID 20778190
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
CID 71371222
1-[(1R,2R,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]ethanone
CID 164667949

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one?
The IUPAC name of 1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one (CID 76841206) is 1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one.
What is the SMILES notation for 1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one?
The canonical SMILES for 1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one is CC=CC1CCC(C)CC1OCC(C)=O.
What is the InChIKey of 1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one?
The InChIKey is UWPHUBADDHXSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-5-12-7-6-10(2)8-13(12)15-9-11(3)14/h4-5,10,12-13H,6-9H2,1-3H3.
What are the key properties of 1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one?
1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one has a molecular weight of 210.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-prop-1-enylcyclohexyl)oxypropan-2-one is sourced from PubChem (CID 76841206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).