3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene

C15H28 — CID 150348371

IUPAC3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene
SMILES[2H]C1([2H])C=C(CCCCCCCCC)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C15H28/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h13H,2-12,14H2,1H3/i8D2,10D2,11D2,14D2
InChIKeyGTEZIRITHHEDAC-XAIDPZFNSA-N
MW216.44 g/mol
LogP5.63
Rot. Bonds8

About 3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene

3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene (PubChem CID 150348371) has the molecular formula C15H28 and a molecular weight of 216.44 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene
PubChem CID150348371
Molecular FormulaC15H28
Molecular Weight216.44 g/mol
Exact Mass216.27
IUPAC Name3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene
SMILES[2H]C1([2H])C=C(CCCCCCCCC)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C15H28/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h13H,2-12,14H2,1H3/i8D2,10D2,11D2,14D2
InChIKeyGTEZIRITHHEDAC-XAIDPZFNSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.44
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-tridecylcyclopropene
CID 22621692
1-dodecylcyclopropene
CID 22621656
1-pentylcyclopropene
CID 159067584
1-hexylcyclobutene
CID 86205685
1-octylcyclohexene
CID 519088
1-hexylcycloheptene
CID 15587826
1-nonylcyclooctene
CID 151486862
2-heptadecylcyclopenta-1,3-diene
CID 91156945
4-dodecylcyclohex-3-en-1-one
CID 83262280
1-octadec-9-enylcyclohexene
CID 123690376
1-pentylcyclododecene
CID 150654776
1-nonyl-4-prop-2-enylcyclohexene
CID 175939867

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene?
The IUPAC name of 3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene (CID 150348371) is 3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene.
What is the SMILES notation for 3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene?
The canonical SMILES for 3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene is [2H]C1([2H])C=C(CCCCCCCCC)C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene?
The InChIKey is GTEZIRITHHEDAC-XAIDPZFNSA-N. The full InChI is InChI=1S/C15H28/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h13H,2-12,14H2,1H3/i8D2,10D2,11D2,14D2.
What are the key properties of 3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene?
3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene has a molecular weight of 216.44 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6-octadeuterio-1-nonylcyclohexene is sourced from PubChem (CID 150348371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).