8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene

C17H28 — CID 146955123

IUPAC8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
SMILESC=C(C)C1CCC(C)(C(=C)C)C2CCCC2C1
InChIInChI=1S/C17H28/c1-12(2)14-9-10-17(5,13(3)4)16-8-6-7-15(16)11-14/h14-16H,1,3,6-11H2,2,4-5H3
InChIKeyAJMCYMXBRLSJOB-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.36
Rot. Bonds2

About 8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene

8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene (PubChem CID 146955123) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene.

Molecular Properties

Compound Name8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
PubChem CID146955123
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene
SMILESC=C(C)C1CCC(C)(C(=C)C)C2CCCC2C1
InChIInChI=1S/C17H28/c1-12(2)14-9-10-17(5,13(3)4)16-8-6-7-15(16)11-14/h14-16H,1,3,6-11H2,2,4-5H3
InChIKeyAJMCYMXBRLSJOB-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.36
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 8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene?
The IUPAC name of 8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene (CID 146955123) is 8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene.
What is the SMILES notation for 8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene?
The canonical SMILES for 8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene is C=C(C)C1CCC(C)(C(=C)C)C2CCCC2C1.
What is the InChIKey of 8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene?
The InChIKey is AJMCYMXBRLSJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-12(2)14-9-10-17(5,13(3)4)16-8-6-7-15(16)11-14/h14-16H,1,3,6-11H2,2,4-5H3.
What are the key properties of 8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene?
8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene has a molecular weight of 232.41 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5,8-bis(prop-1-en-2-yl)-2,3,3a,4,5,6,7,8a-octahydro-1H-azulene is sourced from PubChem (CID 146955123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).