3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one

C14H22O2 — CID 76764377

IUPAC3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one
SMILESCO[C@H]1CCC=C(CCC(=O)C2(C)CC2)C1
InChIInChI=1S/C14H22O2/c1-14(8-9-14)13(15)7-6-11-4-3-5-12(10-11)16-2/h4,12H,3,5-10H2,1-2H3/t12-/m0/s1
InChIKeyYJONEIOCMZHXRD-LBPRGKRZSA-N
MW222.33 g/mol
LogP3.26
Rot. Bonds5

About 3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one

3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one (PubChem CID 76764377) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one.

Molecular Properties

Compound Name3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one
PubChem CID76764377
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one
SMILESCO[C@H]1CCC=C(CCC(=O)C2(C)CC2)C1
InChIInChI=1S/C14H22O2/c1-14(8-9-14)13(15)7-6-11-4-3-5-12(10-11)16-2/h4,12H,3,5-10H2,1-2H3/t12-/m0/s1
InChIKeyYJONEIOCMZHXRD-LBPRGKRZSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.26
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

1-[3-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-oxiranyl]ethanone
CID 538944
5-Ethoxy-3-(2-methoxyethyl)-6,6-dimethylcyclohex-2-enone
CID 21580152
(4E,8R)-8-(1-methoxy-2-methylpropan-2-yl)-5-methylcyclonon-4-en-1-one
CID 134879223
4a-((3,3-dimethyloxiran-2-yl)methyl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
CID 162786774
7a-((3,3-dimethyloxiran-2-yl)methyl)-1,2,3,6,7,7a-hexahydro-5H-inden-5-one
CID 162786841
2-Cyclopropene-1-carboxylic acid, 2-(1,1-dimethyl-5-oxohexyl)-, methyl ester
CID 538897
5,5-Dimethyl-3-(3-methyl-oxiran-2-yl)-cyclohex-2-enone
CID 565952
1-[(2S,3R)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone
CID 10976700
Ethyl 2-(4,4-dimethyl-3-oxocyclohexen-1-yl)acetate
CID 15749046
3-(5-Methoxycyclohexen-1-yl)-1-(1-methylcyclopropyl)propan-1-one
CID 21578148
1-(4-Methoxy-7,7-dimethyl-3-prop-1-en-2-ylcyclohepten-1-yl)ethanone
CID 21606038
1-(2,8,8-Trimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl)propan-2-one
CID 71439483

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one?
The IUPAC name of 3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one (CID 76764377) is 3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one.
What is the SMILES notation for 3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one?
The canonical SMILES for 3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one is CO[C@H]1CCC=C(CCC(=O)C2(C)CC2)C1.
What is the InChIKey of 3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one?
The InChIKey is YJONEIOCMZHXRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22O2/c1-14(8-9-14)13(15)7-6-11-4-3-5-12(10-11)16-2/h4,12H,3,5-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one?
3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-methoxycyclohexen-1-yl]-1-(1-methylcyclopropyl)propan-1-one is sourced from PubChem (CID 76764377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).