6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene

C13H22 — CID 5371284

IUPAC6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene
SMILESC/C=C\CC1C(C)=CCCC1(C)C
InChIInChI=1S/C13H22/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8,12H,7,9-10H2,1-4H3/b6-5-
InChIKeySNHNEPFADCCPAL-WAYWQWQTSA-N
MW178.32 g/mol
LogP4.34
Rot. Bonds2

About 6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene

6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene (PubChem CID 5371284) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene
PubChem CID5371284
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene
SMILESC/C=C\CC1C(C)=CCCC1(C)C
InChIInChI=1S/C13H22/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8,12H,7,9-10H2,1-4H3/b6-5-
InChIKeySNHNEPFADCCPAL-WAYWQWQTSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene?
The IUPAC name of 6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene (CID 5371284) is 6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene.
What is the SMILES notation for 6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene?
The canonical SMILES for 6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene is C/C=C\CC1C(C)=CCCC1(C)C.
What is the InChIKey of 6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene?
The InChIKey is SNHNEPFADCCPAL-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H22/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8,12H,7,9-10H2,1-4H3/b6-5-.
What are the key properties of 6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene?
6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene has a molecular weight of 178.32 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-but-2-enyl]-1,5,5-trimethylcyclohexene is sourced from PubChem (CID 5371284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).