1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene

C32H56 — CID 134978478

IUPAC1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene
SMILESCC(C)(C)C1=C(C(C)(C)C)C2(C(C)(C)C)C1C1(C(C)(C)C)C(C(C)(C)C)=C(C(C)(C)C)C21
InChIInChI=1S/C32H56/c1-25(2,3)19-21(27(7,8)9)31(29(13,14)15)23(19)32(30(16,17)18)22(28(10,11)12)20(24(31)32)26(4,5)6/h23-24H,1-18H3
InChIKeyAGMVDQFWYYLQSS-UHFFFAOYSA-N
MW440.80 g/mol
LogP10.10
Rot. Bonds

About 1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene

1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene (PubChem CID 134978478) has the molecular formula C32H56 and a molecular weight of 440.80 g/mol. Its IUPAC name is 1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene.

Molecular Properties

Compound Name1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene
PubChem CID134978478
Molecular FormulaC32H56
Molecular Weight440.80 g/mol
Exact Mass440.44
IUPAC Name1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene
SMILESCC(C)(C)C1=C(C(C)(C)C)C2(C(C)(C)C)C1C1(C(C)(C)C)C(C(C)(C)C)=C(C(C)(C)C)C21
InChIInChI=1S/C32H56/c1-25(2,3)19-21(27(7,8)9)31(29(13,14)15)23(19)32(30(16,17)18)22(28(10,11)12)20(24(31)32)26(4,5)6/h23-24H,1-18H3
InChIKeyAGMVDQFWYYLQSS-UHFFFAOYSA-N
XLogP10.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 510.10
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

Somaliensene A
CID 139589960
(-)-Pinene
CID 15837102
2,6,6-Trimethyl-3,3-bis(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)bicyclo[3.1.1]hept-1-ene
CID 53472035
2,6,6-trimethyl-3-(2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl)-3-[(3R)-2,6,6-trimethyl-3-bicyclo[3.1.1]hept-1-enyl]bicyclo[3.1.1]hept-1-ene
CID 129638774
Tricyclo[4.2.0.0(2,5)]octa-3,7-diene, 1,2,3,4,5,6,7,8-octamethyl-
CID 288171
2-(3,7-Dimethylnonyl)-1,3,3-trimethylcyclohexene
CID 141781617
2,6,6-Trimethylbicyclo[3.1.1]hept-1-ene;hydrate
CID 22300820
r-Pinen
CID 55250694
Pinenhydrobromid
CID 69247791
2,6,6-Trimethylbicyclo[3.1.1]hept-1-ene;hydrochloride
CID 69250215
(1S,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]hept-2-ene
CID 135009382
1,3,3-trimethyl-2-[(3R,7R,12S,16S)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadecyl]cyclohexene
CID 57525805

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene?
The IUPAC name of 1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene (CID 134978478) is 1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene.
What is the SMILES notation for 1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene?
The canonical SMILES for 1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene is CC(C)(C)C1=C(C(C)(C)C)C2(C(C)(C)C)C1C1(C(C)(C)C)C(C(C)(C)C)=C(C(C)(C)C)C21.
What is the InChIKey of 1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene?
The InChIKey is AGMVDQFWYYLQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56/c1-25(2,3)19-21(27(7,8)9)31(29(13,14)15)23(19)32(30(16,17)18)22(28(10,11)12)20(24(31)32)26(4,5)6/h23-24H,1-18H3.
What are the key properties of 1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene?
1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene has a molecular weight of 440.80 g/mol, XLogP of 10.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,7,8-hexatert-butyltricyclo[4.2.0.02,5]octa-3,7-diene is sourced from PubChem (CID 134978478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).