3,3,6-trimethyl(1,2-13C2)cycloheptene

C10H18 — CID 101032290

IUPAC3,3,6-trimethyl(1,2-13C2)cycloheptene
SMILESCC1CCC(C)(C)[13CH]=[13CH]C1
InChIInChI=1S/C10H18/c1-9-5-4-7-10(2,3)8-6-9/h4,7,9H,5-6,8H2,1-3H3/i4+1,7+1
InChIKeyLETIKQYYDQVIHG-DDHYBHAWSA-N
MW140.24 g/mol
LogP3.39
Rot. Bonds

About 3,3,6-trimethyl(1,2-13C2)cycloheptene

3,3,6-trimethyl(1,2-13C2)cycloheptene (PubChem CID 101032290) has the molecular formula C10H18 and a molecular weight of 140.24 g/mol. Its IUPAC name is 3,3,6-trimethyl(1,2-13C2)cycloheptene.

Molecular Properties

Compound Name3,3,6-trimethyl(1,2-13C2)cycloheptene
PubChem CID101032290
Molecular FormulaC10H18
Molecular Weight140.24 g/mol
Exact Mass140.15
IUPAC Name3,3,6-trimethyl(1,2-13C2)cycloheptene
SMILESCC1CCC(C)(C)[13CH]=[13CH]C1
InChIInChI=1S/C10H18/c1-9-5-4-7-10(2,3)8-6-9/h4,7,9H,5-6,8H2,1-3H3/i4+1,7+1
InChIKeyLETIKQYYDQVIHG-DDHYBHAWSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.24
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

(3S,5S)-3-cyclohexyl-3,5-dimethylcyclohexene
CID 162832197
(4S)-3,3,4-trimethylcyclopentene
CID 148718226
(5S)-3-deuterio-5-methylcyclohexene
CID 10606702
3,3,4,4,5-pentamethylcyclohexene
CID 123783117
ethane;4-methylcycloheptene
CID 142851134
4-methylcyclohexene;propane
CID 143195942
6a-methyl-2,3,3a,4-tetrahydro-1H-pentalene;ethane
CID 145030122
3,9-dimethylspiro[5.5]undecane
CID 20825106
3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 153335344
2,2,6-trimethylspiro[2.5]octane
CID 149026229
4-methylcyclopentene;oxophosphane
CID 175055525
(6R)-6-tert-butyl-3,3-dimethylcyclohexene
CID 59592096

Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl(1,2-13C2)cycloheptene?
The IUPAC name of 3,3,6-trimethyl(1,2-13C2)cycloheptene (CID 101032290) is 3,3,6-trimethyl(1,2-13C2)cycloheptene.
What is the SMILES notation for 3,3,6-trimethyl(1,2-13C2)cycloheptene?
The canonical SMILES for 3,3,6-trimethyl(1,2-13C2)cycloheptene is CC1CCC(C)(C)[13CH]=[13CH]C1.
What is the InChIKey of 3,3,6-trimethyl(1,2-13C2)cycloheptene?
The InChIKey is LETIKQYYDQVIHG-DDHYBHAWSA-N. The full InChI is InChI=1S/C10H18/c1-9-5-4-7-10(2,3)8-6-9/h4,7,9H,5-6,8H2,1-3H3/i4+1,7+1.
What are the key properties of 3,3,6-trimethyl(1,2-13C2)cycloheptene?
3,3,6-trimethyl(1,2-13C2)cycloheptene has a molecular weight of 140.24 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 3,3,6-trimethyl(1,2-13C2)cycloheptene is sourced from PubChem (CID 101032290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).