(3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene

C15H24 — CID 5321095

IUPAC(3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene
SMILESC=C[C@]1(C)CC=C2CCC(C)(C)[C@@H]2CC1
InChIInChI=1S/C15H24/c1-5-15(4)10-7-12-6-9-14(2,3)13(12)8-11-15/h5,7,13H,1,6,8-11H2,2-4H3/t13-,15-/m1/s1
InChIKeyXFFSZJFAUMNTMB-UKRRQHHQSA-N
MW204.36 g/mol
LogP4.73
Rot. Bonds1

About (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene

(3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene (PubChem CID 5321095) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene.

Molecular Properties

Compound Name(3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene
PubChem CID5321095
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene
SMILESC=C[C@]1(C)CC=C2CCC(C)(C)[C@@H]2CC1
InChIInChI=1S/C15H24/c1-5-15(4)10-7-12-6-9-14(2,3)13(12)8-11-15/h5,7,13H,1,6,8-11H2,2-4H3/t13-,15-/m1/s1
InChIKeyXFFSZJFAUMNTMB-UKRRQHHQSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 54.73
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 (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene?
The IUPAC name of (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene (CID 5321095) is (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene.
What is the SMILES notation for (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene?
The canonical SMILES for (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene is C=C[C@]1(C)CC=C2CCC(C)(C)[C@@H]2CC1.
What is the InChIKey of (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene?
The InChIKey is XFFSZJFAUMNTMB-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H24/c1-5-15(4)10-7-12-6-9-14(2,3)13(12)8-11-15/h5,7,13H,1,6,8-11H2,2-4H3/t13-,15-/m1/s1.
What are the key properties of (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene?
(3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene has a molecular weight of 204.36 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S)-6-ethenyl-3,3,6-trimethyl-1,2,3a,4,5,7-hexahydroazulene is sourced from PubChem (CID 5321095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).