5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene

C20H38 — CID 123642617

IUPAC5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene
SMILESCCC(C)C(C)C1CCC2CCCCC2C(C)C1(C)C
InChIInChI=1S/C20H38/c1-7-14(2)15(3)19-13-12-17-10-8-9-11-18(17)16(4)20(19,5)6/h14-19H,7-13H2,1-6H3
InChIKeyALROICVFVFFIEG-UHFFFAOYSA-N
MW278.52 g/mol
LogP6.55
Rot. Bonds3

About 5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene

5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene (PubChem CID 123642617) has the molecular formula C20H38 and a molecular weight of 278.52 g/mol. Its IUPAC name is 5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene.

Molecular Properties

Compound Name5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene
PubChem CID123642617
Molecular FormulaC20H38
Molecular Weight278.52 g/mol
Exact Mass278.30
IUPAC Name5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene
SMILESCCC(C)C(C)C1CCC2CCCCC2C(C)C1(C)C
InChIInChI=1S/C20H38/c1-7-14(2)15(3)19-13-12-17-10-8-9-11-18(17)16(4)20(19,5)6/h14-19H,7-13H2,1-6H3
InChIKeyALROICVFVFFIEG-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.52
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene with MolForge

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Related Compounds

[(3R)-3-methylpentan-2-yl]cyclopentane
CID 144516432
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;methane
CID 159429380
2-(3,4,5-trimethylheptan-2-yl)bicyclo[2.2.0]hexane
CID 123639406
1,2-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 565551
1-ethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;methane;propane
CID 143787282
(1R,3aS,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 12701541
(1R,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59207141
(3aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 134864690
1-methyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 142470319
2-ethyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552208
1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-ol
CID 118905117
pentakis(1-cyclopentyl-2-methylcyclopentane);methane
CID 162268906

Frequently Asked Questions

What is the IUPAC name of 5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene?
The IUPAC name of 5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene (CID 123642617) is 5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene.
What is the SMILES notation for 5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene?
The canonical SMILES for 5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene is CCC(C)C(C)C1CCC2CCCCC2C(C)C1(C)C.
What is the InChIKey of 5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene?
The InChIKey is ALROICVFVFFIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38/c1-7-14(2)15(3)19-13-12-17-10-8-9-11-18(17)16(4)20(19,5)6/h14-19H,7-13H2,1-6H3.
What are the key properties of 5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene?
5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene has a molecular weight of 278.52 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trimethyl-7-(3-methylpentan-2-yl)-1,2,3,4,4a,5,7,8,9,9a-decahydrobenzo[7]annulene is sourced from PubChem (CID 123642617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).