(2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane

C12H20 — CID 142078311

IUPAC(2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane
SMILESC=C(C)[C@@H]1C2CCC(CC2)[C@@H]1C
InChIInChI=1S/C12H20/c1-8(2)12-9(3)10-4-6-11(12)7-5-10/h9-12H,1,4-7H2,2-3H3/t9-,10?,11?,12-/m0/s1
InChIKeyRTAKBYGQVZVNRG-XKGSQUFQSA-N
MW164.29 g/mol
LogP3.63
Rot. Bonds1

About (2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane

(2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane (PubChem CID 142078311) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane
PubChem CID142078311
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name(2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane
SMILESC=C(C)[C@@H]1C2CCC(CC2)[C@@H]1C
InChIInChI=1S/C12H20/c1-8(2)12-9(3)10-4-6-11(12)7-5-10/h9-12H,1,4-7H2,2-3H3/t9-,10?,11?,12-/m0/s1
InChIKeyRTAKBYGQVZVNRG-XKGSQUFQSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-trimethyl-3-prop-1-en-2-ylcyclohexane
CID 91552917
2-(chloromethyl)-3-prop-1-en-2-ylbicyclo[2.2.1]heptane
CID 67459259
2-prop-1-en-2-ylbicyclo[1.1.0]butane
CID 91290085
CID 162266797
CID 162266797
2,4-dimethyl-3-prop-1-en-2-ylcyclohexan-1-ol;2,5-dimethyl-3-prop-1-en-2-ylcyclohexan-1-ol
CID 159922825
2-methyl-5-prop-1-en-2-ylbicyclo[2.1.0]pentane
CID 123505655
1,2,5-trimethyl-3-prop-1-en-2-ylcyclohexane
CID 90909258
1,2-dimethyl-6-(4-prop-1-en-2-ylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 123269209
(1R,2R,3S,4R)-3-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 130765151
(3-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 101111135
2-[(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentyl]prop-2-enal
CID 10464893
2-(4-prop-1-en-2-ylcyclohexyl)oxirane
CID 121217582

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane?
The IUPAC name of (2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane (CID 142078311) is (2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane.
What is the SMILES notation for (2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane?
The canonical SMILES for (2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane is C=C(C)[C@@H]1C2CCC(CC2)[C@@H]1C.
What is the InChIKey of (2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane?
The InChIKey is RTAKBYGQVZVNRG-XKGSQUFQSA-N. The full InChI is InChI=1S/C12H20/c1-8(2)12-9(3)10-4-6-11(12)7-5-10/h9-12H,1,4-7H2,2-3H3/t9-,10?,11?,12-/m0/s1.
What are the key properties of (2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane?
(2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane has a molecular weight of 164.29 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3-prop-1-en-2-ylbicyclo[2.2.2]octane is sourced from PubChem (CID 142078311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).