(1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene

C13H20 — CID 140787972

IUPAC(1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene
SMILESCC1=CC(=C(C)C)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C13H20/c1-8(2)10-6-9(3)11-7-12(10)13(11,4)5/h6,11-12H,7H2,1-5H3/t11-,12+/m1/s1
InChIKeyPQXDXKLETLQMDS-NEPJUHHUSA-N
MW176.30 g/mol
LogP3.94
Rot. Bonds

About (1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene

(1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene (PubChem CID 140787972) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is (1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene
PubChem CID140787972
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name(1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene
SMILESCC1=CC(=C(C)C)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C13H20/c1-8(2)10-6-9(3)11-7-12(10)13(11,4)5/h6,11-12H,7H2,1-5H3/t11-,12+/m1/s1
InChIKeyPQXDXKLETLQMDS-NEPJUHHUSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene with MolForge

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Related Compounds

(5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 88978622
(1S,5S)-2,6,6-trimethyl-4-methylidenebicyclo[3.1.1]hept-2-ene
CID 172625670
(1S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 6973629
bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol);bis(4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one)
CID 70607501
4,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 130036358
1-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)ethanone
CID 130038054
3-hydroxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
CID 130038022
1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone
CID 40511718
(1R,5S)-4-[(E)-2-[(1S,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl]ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
CID 10590050
(1R,3S,6R)-4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-ol
CID 124556662
(1S,3S,7S,8S)-2,2,6,8-tetramethyl-10-propan-2-ylidenetricyclo[5.3.1.03,8]undec-5-en-3-ol
CID 11322934
5-(2,6-dimethyl-4-oxo-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid
CID 163164173

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene (CID 140787972) is (1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene is CC1=CC(=C(C)C)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene?
The InChIKey is PQXDXKLETLQMDS-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20/c1-8(2)10-6-9(3)11-7-12(10)13(11,4)5/h6,11-12H,7H2,1-5H3/t11-,12+/m1/s1.
What are the key properties of (1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene?
(1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene has a molecular weight of 176.30 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-2,6,6-trimethyl-4-propan-2-ylidenebicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 140787972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).