(E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene

C36H72 — CID 90798988

IUPAC(E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene
SMILESC/C(CC(CC(C)C)C(C)(C)C)=C(/CC(C)CC(CC(C)CC(C)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H72/c1-25(2)19-30(34(10,11)12)24-28(5)32(36(16,17)18)23-27(4)22-31(35(13,14)15)21-26(3)20-29(6)33(7,8)9/h25-27,29-31H,19-24H2,1-18H3/b32-28+
InChIKeyGJXVJSKNBKCDHL-VEWQFJOQSA-N
MW504.97 g/mol
LogP12.62
Rot. Bonds12

About (E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene

(E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene (PubChem CID 90798988) has the molecular formula C36H72 and a molecular weight of 504.97 g/mol. Its IUPAC name is (E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene.

Molecular Properties

Compound Name(E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene
PubChem CID90798988
Molecular FormulaC36H72
Molecular Weight504.97 g/mol
Exact Mass504.56
IUPAC Name(E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene
SMILESC/C(CC(CC(C)C)C(C)(C)C)=C(/CC(C)CC(CC(C)CC(C)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H72/c1-25(2)19-30(34(10,11)12)24-28(5)32(36(16,17)18)23-27(4)22-31(35(13,14)15)21-26(3)20-29(6)33(7,8)9/h25-27,29-31H,19-24H2,1-18H3/b32-28+
InChIKeyGJXVJSKNBKCDHL-VEWQFJOQSA-N
XLogP12.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Casbene
CID 5280437
Fusicocca-2,10(14)-diene
CID 10659816
(1R,7E,11Z)-(-)-verticilla-4(20),7,11-triene
CID 15939524
C33 botryococcene
CID 90658677
Botryococcene
CID 10885141
(-)-Casbene
CID 5316105
delta-Araneosene
CID 163045259
Fusicoccadiene
CID 91747810
Verticilla-3,7,12(13)-triene
CID 101382707
3,7,11,15,15-Pentamethylbicyclo[12.1.0]pentadeca-2,6,10-triene
CID 439496
Pristinol
CID 139591490
6-Tridecene, 2,2,4,10,12,12-hexamethyl-7-(3,5,5-trimethylhexyl)-
CID 298065

Frequently Asked Questions

What is the IUPAC name of (E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene?
The IUPAC name of (E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene (CID 90798988) is (E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene.
What is the SMILES notation for (E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene?
The canonical SMILES for (E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene is C/C(CC(CC(C)C)C(C)(C)C)=C(/CC(C)CC(CC(C)CC(C)C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene?
The InChIKey is GJXVJSKNBKCDHL-VEWQFJOQSA-N. The full InChI is InChI=1S/C36H72/c1-25(2)19-30(34(10,11)12)24-28(5)32(36(16,17)18)23-27(4)22-31(35(13,14)15)21-26(3)20-29(6)33(7,8)9/h25-27,29-31H,19-24H2,1-18H3/b32-28+.
What are the key properties of (E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene?
(E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene has a molecular weight of 504.97 g/mol, XLogP of 12.62, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,7,11-tritert-butyl-2,6,9,13,15,16,16-heptamethylheptadec-6-ene is sourced from PubChem (CID 90798988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).