1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene

C23H42 — CID 167559321

IUPAC1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene
SMILESCC(C)(C)C1=CCCCC1.CC(C)(C)C1CCC2CCCCC21
InChIInChI=1S/C13H24.C10H18/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-10(2,3)9-7-5-4-6-8-9/h10-12H,4-9H2,1-3H3;7H,4-6,8H2,1-3H3
InChIKeyDLASHMAIEPINAG-UHFFFAOYSA-N
MW318.59 g/mol
LogP7.78
Rot. Bonds

About 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene

1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene (PubChem CID 167559321) has the molecular formula C23H42 and a molecular weight of 318.59 g/mol. Its IUPAC name is 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene.

Molecular Properties

Compound Name1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene
PubChem CID167559321
Molecular FormulaC23H42
Molecular Weight318.59 g/mol
Exact Mass318.33
IUPAC Name1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene
SMILESCC(C)(C)C1=CCCCC1.CC(C)(C)C1CCC2CCCCC21
InChIInChI=1S/C13H24.C10H18/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-10(2,3)9-7-5-4-6-8-9/h10-12H,4-9H2,1-3H3;7H,4-6,8H2,1-3H3
InChIKeyDLASHMAIEPINAG-UHFFFAOYSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.59
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene with MolForge

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Related Compounds

1-tert-butyl-2-cyclopentylcyclopentane
CID 58689261
1-tert-butylcyclopentene
CID 13414410
1-tert-butylcyclopentene;methane
CID 160666410
1-tert-butylcyclohexene;1-tert-butyl-2,3-dihydro-1H-indene
CID 159886761
1-tert-butyl-1,2,3,3a,4,5,6,6a-octahydropentalene;4-tert-butylcyclohexene
CID 167642052
1-(cyclohexen-1-yl)ethane-1,1-diamine
CID 22286699
1-tert-butyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene;2-tert-butyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene;4-tert-butyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene;5-tert-butyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene;6-tert-butyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene;5-tert-butyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene;6-tert-butyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene;7-tert-butyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 158093658
2-[(1E)-cyclododecen-1-yl]propan-2-ol
CID 88736896
3-[2-(2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl)propan-2-yl]-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[a]naphthalene
CID 91521883
1-(cyclohepten-1-yl)-1-fluoroethanamine
CID 105430737
4-tert-butyl-3-cyclopentylpiperidine
CID 112570800
2-(cyclohexen-1-yl)but-3-en-2-ol
CID 11332570

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene?
The IUPAC name of 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene (CID 167559321) is 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene.
What is the SMILES notation for 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene?
The canonical SMILES for 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene is CC(C)(C)C1=CCCCC1.CC(C)(C)C1CCC2CCCCC21.
What is the InChIKey of 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene?
The InChIKey is DLASHMAIEPINAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24.C10H18/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-10(2,3)9-7-5-4-6-8-9/h10-12H,4-9H2,1-3H3;7H,4-6,8H2,1-3H3.
What are the key properties of 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene?
1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene has a molecular weight of 318.59 g/mol, XLogP of 7.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1-tert-butylcyclohexene is sourced from PubChem (CID 167559321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).