(1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene

C9H12 — CID 91281974

IUPAC(1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene
SMILESCC1=CCC2C3[C@@H]1[C@@]23C
InChIInChI=1S/C9H12/c1-5-3-4-6-8-7(5)9(6,8)2/h3,6-8H,4H2,1-2H3/t6?,7-,8?,9-/m1/s1
InChIKeyDGNRZXTWHUOJMB-SRKTWWLUSA-N
MW120.19 g/mol
LogP2.22
Rot. Bonds

About (1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene

(1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene (PubChem CID 91281974) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is (1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene.

Molecular Properties

Compound Name(1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene
PubChem CID91281974
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name(1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene
SMILESCC1=CCC2C3[C@@H]1[C@@]23C
InChIInChI=1S/C9H12/c1-5-3-4-6-8-7(5)9(6,8)2/h3,6-8H,4H2,1-2H3/t6?,7-,8?,9-/m1/s1
InChIKeyDGNRZXTWHUOJMB-SRKTWWLUSA-N
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.22
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

3-Carene
CID 26049
(+)-3-Carene
CID 443156
(-)-3-Carene
CID 442461
2-Carene, (+)-
CID 78249
2-Carene
CID 79044
Sesquithujene
CID 25147318
(1S,5S)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene
CID 53439065
7-Epi-sesquithujene
CID 56927990
(1R,6S,7R)-3,7-Dimethyl-7-(4-methyl-3-penten-1-yl)bicyclo(4.1.0)hept-2-ene
CID 11074502
(-)-2-Carene
CID 6430755
(1R,5S,6S)-2,5-dimethyl-5-(4-methylpent-3-enyl)bicyclo[4.1.0]hept-2-ene
CID 10998132
(+)-(2S,6S,7S)-sesquithujene
CID 53359349

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene?
The IUPAC name of (1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene (CID 91281974) is (1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene.
What is the SMILES notation for (1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene?
The canonical SMILES for (1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene is CC1=CCC2C3[C@@H]1[C@@]23C.
What is the InChIKey of (1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene?
The InChIKey is DGNRZXTWHUOJMB-SRKTWWLUSA-N. The full InChI is InChI=1S/C9H12/c1-5-3-4-6-8-7(5)9(6,8)2/h3,6-8H,4H2,1-2H3/t6?,7-,8?,9-/m1/s1.
What are the key properties of (1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene?
(1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene has a molecular weight of 120.19 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-1,3-dimethyltricyclo[4.1.0.02,7]hept-3-ene is sourced from PubChem (CID 91281974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).