1-tert-butyl-1,6-dihydropentalene

C12H16 — CID 154612088

IUPAC1-tert-butyl-1,6-dihydropentalene
SMILESCC(C)(C)C1C=CC2=C1CC=C2
InChIInChI=1S/C12H16/c1-12(2,3)11-8-7-9-5-4-6-10(9)11/h4-5,7-8,11H,6H2,1-3H3
InChIKeyFDKXWUXPHIVETA-UHFFFAOYSA-N
MW160.26 g/mol
LogP3.47
Rot. Bonds

About 1-tert-butyl-1,6-dihydropentalene

1-tert-butyl-1,6-dihydropentalene (PubChem CID 154612088) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1-tert-butyl-1,6-dihydropentalene.

Molecular Properties

Compound Name1-tert-butyl-1,6-dihydropentalene
PubChem CID154612088
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name1-tert-butyl-1,6-dihydropentalene
SMILESCC(C)(C)C1C=CC2=C1CC=C2
InChIInChI=1S/C12H16/c1-12(2,3)11-8-7-9-5-4-6-10(9)11/h4-5,7-8,11H,6H2,1-3H3
InChIKeyFDKXWUXPHIVETA-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5a,6,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalene
CID 173020363
1-tert-butyl-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-cyclopenta[a]pentalene
CID 141396802
2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol
CID 19936951
3-tert-butyl-1,3-dimethyl-2,6-dihydro-1H-pentalene
CID 141396806
2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol;zirconium
CID 19936950
1,5-ditert-butyl-1,5-dihydropentalene
CID 165044993
2-amino-5-tert-butyl-2,5-dihydro-1H-pyridin-6-one
CID 170003648
1,2,3-trimethyl-1,2,3,4-tetrahydropentalene
CID 140983961
1,4-dimethyl-2,3,4,5-tetrahydrocyclopenta[b]pyridine
CID 58449484
3-tert-butylcyclohexa-2,5-dien-1-one;ethane
CID 91497487
3-tert-butyl-2,3-dihydropyran-6-one
CID 162773146
2-tert-butyl-2,3-dihydro-1H-pyridin-6-one
CID 130019544

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1,6-dihydropentalene?
The IUPAC name of 1-tert-butyl-1,6-dihydropentalene (CID 154612088) is 1-tert-butyl-1,6-dihydropentalene.
What is the SMILES notation for 1-tert-butyl-1,6-dihydropentalene?
The canonical SMILES for 1-tert-butyl-1,6-dihydropentalene is CC(C)(C)C1C=CC2=C1CC=C2.
What is the InChIKey of 1-tert-butyl-1,6-dihydropentalene?
The InChIKey is FDKXWUXPHIVETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16/c1-12(2,3)11-8-7-9-5-4-6-10(9)11/h4-5,7-8,11H,6H2,1-3H3.
What are the key properties of 1-tert-butyl-1,6-dihydropentalene?
1-tert-butyl-1,6-dihydropentalene has a molecular weight of 160.26 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,6-dihydropentalene is sourced from PubChem (CID 154612088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).