1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene

C43H76 — CID 123939132

IUPAC1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene
SMILESC=C(C)CC(C)C(C)(C)CC(C)(C)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C(C)(C)CC(C)(C)C(C)(C)CC(=C)C)c1
InChIInChI=1S/C43H76/c1-30(2)23-32(5)37(9,10)28-40(15,16)42(19,20)34-24-33(36(6,7)8)25-35(26-34)43(21,22)41(17,18)29-39(13,14)38(11,12)27-31(3)4/h24-26,32H,1,3,23,27-29H2,2,4-22H3
InChIKeyNIBNHRBBTWKOGM-UHFFFAOYSA-N
MW593.08 g/mol
LogP14.02
Rot. Bonds14

About 1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene

1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene (PubChem CID 123939132) has the molecular formula C43H76 and a molecular weight of 593.08 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene
PubChem CID123939132
Molecular FormulaC43H76
Molecular Weight593.08 g/mol
Exact Mass592.59
IUPAC Name1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene
SMILESC=C(C)CC(C)C(C)(C)CC(C)(C)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C(C)(C)CC(C)(C)C(C)(C)CC(=C)C)c1
InChIInChI=1S/C43H76/c1-30(2)23-32(5)37(9,10)28-40(15,16)42(19,20)34-24-33(36(6,7)8)25-35(26-34)43(21,22)41(17,18)29-39(13,14)38(11,12)27-31(3)4/h24-26,32H,1,3,23,27-29H2,2,4-22H3
InChIKeyNIBNHRBBTWKOGM-UHFFFAOYSA-N
XLogP14.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene?
The IUPAC name of 1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene (CID 123939132) is 1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene.
What is the SMILES notation for 1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene?
The canonical SMILES for 1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene is C=C(C)CC(C)C(C)(C)CC(C)(C)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C(C)(C)CC(C)(C)C(C)(C)CC(=C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene?
The InChIKey is NIBNHRBBTWKOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76/c1-30(2)23-32(5)37(9,10)28-40(15,16)42(19,20)34-24-33(36(6,7)8)25-35(26-34)43(21,22)41(17,18)29-39(13,14)38(11,12)27-31(3)4/h24-26,32H,1,3,23,27-29H2,2,4-22H3.
What are the key properties of 1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene?
1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene has a molecular weight of 593.08 g/mol, XLogP of 14.02, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,3,3,5,5,6,8-heptamethylnon-8-en-2-yl)-5-(2,3,3,5,5,6,6,8-octamethylnon-8-en-2-yl)benzene is sourced from PubChem (CID 123939132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).