methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate

C13H22O2 — CID 14634507

IUPACmethyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate
SMILESC=C(C)[C@@H]1CC[C@@H](C)C[C@H]1CC(=O)OC
InChIInChI=1S/C13H22O2/c1-9(2)12-6-5-10(3)7-11(12)8-13(14)15-4/h10-12H,1,5-8H2,2-4H3/t10-,11+,12+/m1/s1
InChIKeySBNJOBVEDOYRHK-WOPDTQHZSA-N
MW210.32 g/mol
LogP3.18
Rot. Bonds3

About methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate

methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate (PubChem CID 14634507) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate
PubChem CID14634507
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namemethyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate
SMILESC=C(C)[C@@H]1CC[C@@H](C)C[C@H]1CC(=O)OC
InChIInChI=1S/C13H22O2/c1-9(2)12-6-5-10(3)7-11(12)8-13(14)15-4/h10-12H,1,5-8H2,2-4H3/t10-,11+,12+/m1/s1
InChIKeySBNJOBVEDOYRHK-WOPDTQHZSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.18
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

Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
CID 11095260
Dihydroperillic acid
CID 381256
Methyl 3-methylidenecyclohexane-1-carboxylate
CID 85855833
Dihydroartemisinate
CID 25245484
methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
CID 162932252
(4aR,8S,8aR)-4,8-dimethyl-4a,5,6,7,8,8a-hexahydroisochromen-1-one
CID 163029229
(1R,4R,4aS,8aR)-4-methyl-7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-1-carboxylic acid
CID 163061489
methyl (1S,4aR,5S,8aR)-5-(2-methoxy-2-oxo-ethyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxylate
CID 500883
Ethyl (2-methylidenecyclohexyl)acetate
CID 12679490
Dimethyl 2-[(1R,2R,5R)-(2-isopropenyl-5-methylcyclohexyl)]propanedioate
CID 13585516
methyl (2R)-2-[(1R,4R,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoate
CID 13919174
Ethyl 2-(4-methylenecyclohexyl)acetate
CID 11095257

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate (CID 14634507) is methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate is C=C(C)[C@@H]1CC[C@@H](C)C[C@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate?
The InChIKey is SBNJOBVEDOYRHK-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H22O2/c1-9(2)12-6-5-10(3)7-11(12)8-13(14)15-4/h10-12H,1,5-8H2,2-4H3/t10-,11+,12+/m1/s1.
What are the key properties of methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate?
methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate has a molecular weight of 210.32 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexyl]acetate is sourced from PubChem (CID 14634507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).