1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene

C16H26 — CID 164901566

IUPAC1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
SMILESCC1=CC(C)C(C(C)C)=CC2C(C)CCC12
InChIInChI=1S/C16H26/c1-10(2)15-9-16-11(3)6-7-14(16)12(4)8-13(15)5/h8-11,13-14,16H,6-7H2,1-5H3
InChIKeyUCATZIFXRVFHGN-UHFFFAOYSA-N
MW218.38 g/mol
LogP4.83
Rot. Bonds1

About 1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene

1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene (PubChem CID 164901566) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene.

Molecular Properties

Compound Name1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
PubChem CID164901566
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
SMILESCC1=CC(C)C(C(C)C)=CC2C(C)CCC12
InChIInChI=1S/C16H26/c1-10(2)15-9-16-11(3)6-7-14(16)12(4)8-13(15)5/h8-11,13-14,16H,6-7H2,1-5H3
InChIKeyUCATZIFXRVFHGN-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.83
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

(1R,8aR)-1,4-dimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene
CID 163193328
(1R,3aS,7aS)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
CID 122210688
(1S,3aR,7aR)-1-methyl-6-propan-2-yl-1,2,3,3a,5,7a-hexahydroinden-4-one
CID 12967769
(1S,3aR,5S,8aS)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-5-ol
CID 24778006
(1R,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
CID 96843146
carbanide;4,8-dimethyl-7-propan-2-yl-1,2,3,3a,8,8a-hexahydroazulen-1-ol;platinum
CID 164901558
(1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene
CID 169444458
1,2-dimethylcyclobutane;2-methylpropane
CID 143728444
(3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene
CID 162982358
[(1S,2S)-2-methylcyclobutyl]benzene
CID 5314354
(1aS,4aS,7S,7aR,7bS)-1,1,4,7-tetramethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
CID 162960557
(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 58915690

Frequently Asked Questions

What is the IUPAC name of 1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene?
The IUPAC name of 1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene (CID 164901566) is 1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene.
What is the SMILES notation for 1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene?
The canonical SMILES for 1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene is CC1=CC(C)C(C(C)C)=CC2C(C)CCC12.
What is the InChIKey of 1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene?
The InChIKey is UCATZIFXRVFHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-10(2)15-9-16-11(3)6-7-14(16)12(4)8-13(15)5/h8-11,13-14,16H,6-7H2,1-5H3.
What are the key properties of 1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene?
1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene has a molecular weight of 218.38 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulene is sourced from PubChem (CID 164901566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).