(1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane

C15H26 — CID 57070071

IUPAC(1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane
SMILESCC(C)=CC[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C15H26/c1-10(2)6-7-12-8-13-9-14(11(12)3)15(13,4)5/h6,11-14H,7-9H2,1-5H3/t11-,12+,13+,14+/m0/s1
InChIKeyZJFWXLATTHQHIA-REWJHTLYSA-N
MW206.37 g/mol
LogP4.66
Rot. Bonds2

About (1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane

(1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane (PubChem CID 57070071) has the molecular formula C15H26 and a molecular weight of 206.37 g/mol. Its IUPAC name is (1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane
PubChem CID57070071
Molecular FormulaC15H26
Molecular Weight206.37 g/mol
Exact Mass206.20
IUPAC Name(1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane
SMILESCC(C)=CC[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C15H26/c1-10(2)6-7-12-8-13-9-14(11(12)3)15(13,4)5/h6,11-14H,7-9H2,1-5H3/t11-,12+,13+,14+/m0/s1
InChIKeyZJFWXLATTHQHIA-REWJHTLYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane with MolForge

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Related Compounds

2-methyl-4-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal
CID 57214360
2-methyl-4-[(1S,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]but-2-enal
CID 57080665
(1R,5R)-2,6,6-trimethyl-3-[[(1R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methyl]bicyclo[3.1.1]heptane
CID 158391246
[(1R,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanamine
CID 124915343
4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol
CID 45097192
2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one
CID 67892439
4-[(1R,3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]butane-1-sulfonic acid
CID 159281665
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
ethane;methane;bis(2,3,6,6-tetramethylbicyclo[3.1.1]heptane);yttrium
CID 157116099
3-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptane
CID 22609157
2-methyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)prop-2-enal
CID 76500407
prop-2-enyl-bis[(1R,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
CID 11301827

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane?
The IUPAC name of (1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane (CID 57070071) is (1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane?
The canonical SMILES for (1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane is CC(C)=CC[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of (1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane?
The InChIKey is ZJFWXLATTHQHIA-REWJHTLYSA-N. The full InChI is InChI=1S/C15H26/c1-10(2)6-7-12-8-13-9-14(11(12)3)15(13,4)5/h6,11-14H,7-9H2,1-5H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of (1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane?
(1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane has a molecular weight of 206.37 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-2,6,6-trimethyl-3-(3-methylbut-2-enyl)bicyclo[3.1.1]heptane is sourced from PubChem (CID 57070071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).