2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene

C22H36 — CID 173081121

IUPAC2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene
SMILESC=CCC1CCC(C2CCC3CC(CC=C)CC3CC2)CC1
InChIInChI=1S/C22H36/c1-3-5-17-7-9-19(10-8-17)20-11-13-21-15-18(6-4-2)16-22(21)14-12-20/h3-4,17-22H,1-2,5-16H2
InChIKeyZCPQENOTDZRVTK-UHFFFAOYSA-N
MW300.53 g/mol
LogP6.78
Rot. Bonds5

About 2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene

2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene (PubChem CID 173081121) has the molecular formula C22H36 and a molecular weight of 300.53 g/mol. Its IUPAC name is 2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene.

Molecular Properties

Compound Name2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene
PubChem CID173081121
Molecular FormulaC22H36
Molecular Weight300.53 g/mol
Exact Mass300.28
IUPAC Name2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene
SMILESC=CCC1CCC(C2CCC3CC(CC=C)CC3CC2)CC1
InChIInChI=1S/C22H36/c1-3-5-17-7-9-19(10-8-17)20-11-13-21-15-18(6-4-2)16-22(21)14-12-20/h3-4,17-22H,1-2,5-16H2
InChIKeyZCPQENOTDZRVTK-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 56.78
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 2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene?
The IUPAC name of 2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene (CID 173081121) is 2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene.
What is the SMILES notation for 2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene?
The canonical SMILES for 2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene is C=CCC1CCC(C2CCC3CC(CC=C)CC3CC2)CC1.
What is the InChIKey of 2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene?
The InChIKey is ZCPQENOTDZRVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36/c1-3-5-17-7-9-19(10-8-17)20-11-13-21-15-18(6-4-2)16-22(21)14-12-20/h3-4,17-22H,1-2,5-16H2.
What are the key properties of 2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene?
2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene has a molecular weight of 300.53 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-6-(4-prop-2-enylcyclohexyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene is sourced from PubChem (CID 173081121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).