3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene

C18H28 — CID 144724062

IUPAC3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC(C)(C)CC(c1ccc2c(c1)CC2)C(C)(C)C
InChIInChI=1S/C18H28/c1-17(2,3)12-16(18(4,5)6)15-10-8-13-7-9-14(13)11-15/h8,10-11,16H,7,9,12H2,1-6H3
InChIKeyPRISVDYJGGZPPF-UHFFFAOYSA-N
MW244.42 g/mol
LogP5.35
Rot. Bonds2

About 3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene

3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 144724062) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is 3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID144724062
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Name3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC(C)(C)CC(c1ccc2c(c1)CC2)C(C)(C)C
InChIInChI=1S/C18H28/c1-17(2,3)12-16(18(4,5)6)15-10-8-13-7-9-14(13)11-15/h8,10-11,16H,7,9,12H2,1-6H3
InChIKeyPRISVDYJGGZPPF-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene with MolForge

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Related Compounds

2-methyl-7-(2,2,5,5-tetramethylhexan-3-yl)naphthalene
CID 123479998
2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256
2,2-dimethyl-1-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]propan-1-ol
CID 130269359
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
[3-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanol
CID 126723379
6-(1-bromo-2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 63439172
1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethanamine
CID 146221659
1-(2,3-dihydro-1H-inden-5-yl)-4,4-dimethylpentan-1-ol
CID 115791341
3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethanediol
CID 174827553
(1S)-1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethanamine;hydrochloride
CID 169081091
3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
1-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43496762

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 144724062) is 3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene is CC(C)(C)CC(c1ccc2c(c1)CC2)C(C)(C)C.
What is the InChIKey of 3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is PRISVDYJGGZPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28/c1-17(2,3)12-16(18(4,5)6)15-10-8-13-7-9-14(13)11-15/h8,10-11,16H,7,9,12H2,1-6H3.
What are the key properties of 3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene?
3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 244.42 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,5,5-tetramethylhexan-3-yl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 144724062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).