8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene

C13H20 — CID 143187513

IUPAC8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene
SMILESCC12CCCCC1=CCC1CCC12
InChIInChI=1S/C13H20/c1-13-9-3-2-4-11(13)7-5-10-6-8-12(10)13/h7,10,12H,2-6,8-9H2,1H3
InChIKeyQAOVZUUXIXSZBZ-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.92
Rot. Bonds

About 8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene

8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene (PubChem CID 143187513) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene.

Molecular Properties

Compound Name8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene
PubChem CID143187513
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene
SMILESCC12CCCCC1=CCC1CCC12
InChIInChI=1S/C13H20/c1-13-9-3-2-4-11(13)7-5-10-6-8-12(10)13/h7,10,12H,2-6,8-9H2,1H3
InChIKeyQAOVZUUXIXSZBZ-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.92
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

(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
methanethiol;11-methylpentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
CID 172568185
(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 90710252
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(trifluoromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91569208
1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 69355057
(8S,9R,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 125027740
(8R,9R,10R,13S,14S)-10,13,16,16-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69330674
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 129162580
(8R,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 70359558

Frequently Asked Questions

What is the IUPAC name of 8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene?
The IUPAC name of 8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene (CID 143187513) is 8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene.
What is the SMILES notation for 8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene?
The canonical SMILES for 8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene is CC12CCCCC1=CCC1CCC12.
What is the InChIKey of 8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene?
The InChIKey is QAOVZUUXIXSZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-13-9-3-2-4-11(13)7-5-10-6-8-12(10)13/h7,10,12H,2-6,8-9H2,1H3.
What are the key properties of 8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene?
8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene has a molecular weight of 176.30 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-2,2a,3,5,6,7,8,8b-octahydro-1H-cyclobuta[a]naphthalene is sourced from PubChem (CID 143187513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).