5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene

C16H26 — CID 91748558

IUPAC5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene
SMILESCC1=CCC2C(C)CC=C(C(C)(C)C)CC12
InChIInChI=1S/C16H26/c1-11-6-8-13(16(3,4)5)10-15-12(2)7-9-14(11)15/h7-8,11,14-15H,6,9-10H2,1-5H3
InChIKeyQAUZVGPDSDIYTH-UHFFFAOYSA-N
MW218.38 g/mol
LogP4.97
Rot. Bonds

About 5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene

5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene (PubChem CID 91748558) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene.

Molecular Properties

Compound Name5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene
PubChem CID91748558
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene
SMILESCC1=CCC2C(C)CC=C(C(C)(C)C)CC12
InChIInChI=1S/C16H26/c1-11-6-8-13(16(3,4)5)10-15-12(2)7-9-14(11)15/h7-8,11,14-15H,6,9-10H2,1-5H3
InChIKeyQAUZVGPDSDIYTH-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3aS,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,3a,4,7,8,8a-hexahydroazulene
CID 162906895
1-tert-butyl-4-methylcyclopentene
CID 13234608
5,8-dimethyl-1-methylidene-3a,4,5,5a,6,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 162882051
(4R,5R)-1,4,5-trimethylcyclohexene
CID 13226239
(3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
CID 101100069
(4S,7R,7aR)-3,7-dimethyl-4-(2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 58067904
3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
CID 5251864
(4R)-6-ethenoxy-1,4,5-trimethylcyclohexene
CID 155485152
(4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene
CID 155573435
(1R,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
CID 163030211
(3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 13181412
1-tert-butyl-4-methylcyclohepta-1,3-diene
CID 90801662

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene?
The IUPAC name of 5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene (CID 91748558) is 5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene.
What is the SMILES notation for 5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene?
The canonical SMILES for 5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene is CC1=CCC2C(C)CC=C(C(C)(C)C)CC12.
What is the InChIKey of 5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene?
The InChIKey is QAUZVGPDSDIYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-11-6-8-13(16(3,4)5)10-15-12(2)7-9-14(11)15/h7-8,11,14-15H,6,9-10H2,1-5H3.
What are the key properties of 5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene?
5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene has a molecular weight of 218.38 g/mol, XLogP of 4.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3,8-dimethyl-1,3a,4,7,8,8a-hexahydroazulene is sourced from PubChem (CID 91748558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).