(1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane

C13H22 — CID 158630682

IUPAC(1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC(C)C
InChIInChI=1S/C13H22/c1-9(2)8-13(4)10(3)11-5-6-12(13)7-11/h9,11-12H,3,5-8H2,1-2,4H3/t11-,12+,13+/m1/s1
InChIKeyFDXLJAGFQKKSGH-AGIUHOORSA-N
MW178.32 g/mol
LogP4.02
Rot. Bonds2

About (1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane

(1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane (PubChem CID 158630682) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is (1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane
PubChem CID158630682
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name(1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC(C)C
InChIInChI=1S/C13H22/c1-9(2)8-13(4)10(3)11-5-6-12(13)7-11/h9,11-12H,3,5-8H2,1-2,4H3/t11-,12+,13+/m1/s1
InChIKeyFDXLJAGFQKKSGH-AGIUHOORSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane (CID 158630682) is (1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane is C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC(C)C.
What is the InChIKey of (1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane?
The InChIKey is FDXLJAGFQKKSGH-AGIUHOORSA-N. The full InChI is InChI=1S/C13H22/c1-9(2)8-13(4)10(3)11-5-6-12(13)7-11/h9,11-12H,3,5-8H2,1-2,4H3/t11-,12+,13+/m1/s1.
What are the key properties of (1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane?
(1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane has a molecular weight of 178.32 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-methyl-3-methylidene-2-(2-methylpropyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 158630682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).