1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene

C16H24 — CID 141396802

IUPAC1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene
SMILESCC1C2=C(CC=C2)C2CCC(C(C)(C)C)C12
InChIInChI=1S/C16H24/c1-10-11-6-5-7-12(11)13-8-9-14(15(10)13)16(2,3)4/h5-6,10,13-15H,7-9H2,1-4H3
InChIKeyJDHWGMBXIINMEP-UHFFFAOYSA-N
MW216.37 g/mol
LogP4.58
Rot. Bonds

About 1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene

1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene (PubChem CID 141396802) has the molecular formula C16H24 and a molecular weight of 216.37 g/mol. Its IUPAC name is 1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene.

Molecular Properties

Compound Name1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene
PubChem CID141396802
Molecular FormulaC16H24
Molecular Weight216.37 g/mol
Exact Mass216.19
IUPAC Name1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene
SMILESCC1C2=C(CC=C2)C2CCC(C(C)(C)C)C12
InChIInChI=1S/C16H24/c1-10-11-6-5-7-12(11)13-8-9-14(15(10)13)16(2,3)4/h5-6,10,13-15H,7-9H2,1-4H3
InChIKeyJDHWGMBXIINMEP-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 137316250
3-tert-butyl-1,3-dimethyl-2,6-dihydro-1H-pentalene
CID 141396806
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CID 158565582
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2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol
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diphosphanyl-[(4S,5S)-4-methyl-4,5,6,7-tetrahydro-3H-inden-5-yl]-phosphanylphosphane
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diphosphanyl-(4-methyl-4,5,6,7-tetrahydro-3H-inden-5-yl)-phosphanylphosphane
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene?
The IUPAC name of 1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene (CID 141396802) is 1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene.
What is the SMILES notation for 1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene?
The canonical SMILES for 1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene is CC1C2=C(CC=C2)C2CCC(C(C)(C)C)C12.
What is the InChIKey of 1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene?
The InChIKey is JDHWGMBXIINMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24/c1-10-11-6-5-7-12(11)13-8-9-14(15(10)13)16(2,3)4/h5-6,10,13-15H,7-9H2,1-4H3.
What are the key properties of 1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene?
1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene has a molecular weight of 216.37 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene is sourced from PubChem (CID 141396802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).