(1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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

C53H90 — CID 158630680

About (1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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

(1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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 158630680) has the molecular formula C53H90 and a molecular weight of 727.30 g/mol. Its IUPAC name is (1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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.

Molecular Properties

• Compound Name: (1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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: 158630680
• Molecular Formula: C53H90
• Molecular Weight: 727.30 g/mol
• Exact Mass: 726.70
• IUPAC Name: (1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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
• SMILES: C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC(C)C.C=C1[C@@H]2CC[C@@H](C2)[C@]1(C)CC(C)C.CC(C)C[C@]1(C)[C@H]2CC3CC1(C)[C@H]3C2.CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC(C)C
• InChI: InChI=1S/C14H24.3C13H22/c1-9(2)7-13(3)11-5-10-8-14(13,4)12(10)6-11;2*1-9(2)8-13(4)10(3)11-5-6-12(13)7-11;1-9(2)8-13(4)11-6-5-10(3)12(13)7-11/h9-12H,5-8H2,1-4H3;2*9,11-12H,3,5-8H2,1-2,4H3;5,9,11-12H,6-8H2,1-4H3/t10?,11-,12-,13+,14?;11-,12+,13+;11-,12+,13-;11-,12-,13+/m0110/s1
• InChIKey: HZDRLQPUTWWHJW-GIXRLOKSSA-N
• XLogP: 16.18
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.30
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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?

The IUPAC name of (1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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 (CID 158630680) is (1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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.

What is the SMILES notation for (1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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?

The canonical SMILES for (1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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 is C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC(C)C.C=C1[C@@H]2CC[C@@H](C2)[C@]1(C)CC(C)C.CC(C)C[C@]1(C)[C@H]2CC3CC1(C)[C@H]3C2.CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC(C)C.

What is the InChIKey of (1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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?

The InChIKey is HZDRLQPUTWWHJW-GIXRLOKSSA-N. The full InChI is InChI=1S/C14H24.3C13H22/c1-9(2)7-13(3)11-5-10-8-14(13,4)12(10)6-11;2*1-9(2)8-13(4)10(3)11-5-6-12(13)7-11;1-9(2)8-13(4)11-6-5-10(3)12(13)7-11/h9-12H,5-8H2,1-4H3;2*9,11-12H,3,5-8H2,1-2,4H3;5,9,11-12H,6-8H2,1-4H3/t10?,11-,12-,13+,14?;11-,12+,13+;11-,12+,13-;11-,12-,13+/m0110/s1.

What are the key properties of (1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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?

(1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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 727.30 g/mol, XLogP of 16.18, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R)-2,6-dimethyl-6-(2-methylpropyl)bicyclo[3.1.1]hept-2-ene;(1S,2R,6S)-2,3-dimethyl-2-(2-methylpropyl)tricyclo[3.2.1.03,6]octane;(1S,2S,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 is sourced from PubChem (CID 158630680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).