(1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene

C11H18 — CID 135009382

IUPAC(1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene
SMILESCC1=C(C)[C@H]2C[C@@H](C1)C2(C)C
InChIInChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h9-10H,5-6H2,1-4H3/t9-,10-/m1/s1
InChIKeyXTWQWXADGVBZDQ-NXEZZACHSA-N
MW150.26 g/mol
LogP3.39
Rot. Bonds

About (1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene

(1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene (PubChem CID 135009382) has the molecular formula C11H18 and a molecular weight of 150.26 g/mol. Its IUPAC name is (1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene
PubChem CID135009382
Molecular FormulaC11H18
Molecular Weight150.26 g/mol
Exact Mass150.14
IUPAC Name(1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene
SMILESCC1=C(C)[C@H]2C[C@@H](C1)C2(C)C
InChIInChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h9-10H,5-6H2,1-4H3/t9-,10-/m1/s1
InChIKeyXTWQWXADGVBZDQ-NXEZZACHSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 53.39
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

(+-)-alpha-Pinene
CID 6654
(-)-Caryophyllene
CID 5281515
alpha-Pinene, (+)-
CID 82227
(-)-alpha-Pinene
CID 440968
(-)-Isocaryophyllene
CID 5281522
Trans-alpha-Bergamotene
CID 6429302
alpha-CIS-BERGAMOTENE
CID 6429303
Caryophyllene,alpha + beta mixt.
CID 5354499
(E)-2-epi-beta-caryophyllene
CID 6429274
(+)-Endo-beta-bergamotene
CID 12300073
alpha-Bergamotene
CID 86608
(+)-beta-Caryophyllene
CID 20831623

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene (CID 135009382) is (1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene is CC1=C(C)[C@H]2C[C@@H](C1)C2(C)C.
What is the InChIKey of (1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is XTWQWXADGVBZDQ-NXEZZACHSA-N. The full InChI is InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h9-10H,5-6H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of (1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene?
(1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 150.26 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 135009382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).