3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene

C20H32 — CID 23426943

IUPAC3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene
SMILESCC1=CC2C(CC1)C(C)=CCC1(C)C(C(C)C)CCC21
InChIInChI=1S/C20H32/c1-13(2)18-8-9-19-17-12-14(3)6-7-16(17)15(4)10-11-20(18,19)5/h10,12-13,16-19H,6-9,11H2,1-5H3
InChIKeyMZJCHNJBJJJNOV-UHFFFAOYSA-N
MW272.48 g/mol
LogP6.00
Rot. Bonds1

About 3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene

3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene (PubChem CID 23426943) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene.

Molecular Properties

Compound Name3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene
PubChem CID23426943
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene
SMILESCC1=CC2C(CC1)C(C)=CCC1(C)C(C(C)C)CCC21
InChIInChI=1S/C20H32/c1-13(2)18-8-9-19-17-12-14(3)6-7-16(17)15(4)10-11-20(18,19)5/h10,12-13,16-19H,6-9,11H2,1-5H3
InChIKeyMZJCHNJBJJJNOV-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.00
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,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
CID 96843146
(3R,3aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,5,7,8,10a,10b-octahydro-1H-benzo[e]azulene
CID 162877065
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205
(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol
CID 44566866
(1S,4aS,8aR)-7-methyl-1-propan-2-yl-4-(trideuteriomethyl)-1,2,4a,5,6,8a-hexahydronaphthalene
CID 169444458
(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360
(4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 6428325
(1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol
CID 132579821
[(1S,4R,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]-methylazanide
CID 163131420
(1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl)-methylidyneazanium
CID 162800855
(1S,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 100637115
(1S,4R,4aR)-1,4,6-trimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 89094088

Frequently Asked Questions

What is the IUPAC name of 3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene?
The IUPAC name of 3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene (CID 23426943) is 3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene.
What is the SMILES notation for 3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene?
The canonical SMILES for 3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene is CC1=CC2C(CC1)C(C)=CCC1(C)C(C(C)C)CCC21.
What is the InChIKey of 3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene?
The InChIKey is MZJCHNJBJJJNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32/c1-13(2)18-8-9-19-17-12-14(3)6-7-16(17)15(4)10-11-20(18,19)5/h10,12-13,16-19H,6-9,11H2,1-5H3.
What are the key properties of 3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene?
3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene has a molecular weight of 272.48 g/mol, XLogP of 6.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene is sourced from PubChem (CID 23426943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).