(Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene

C35H70 — CID 158213793

IUPAC(Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene
SMILESC/C(=C/CC(C)(C)C)CC(C)(C)C.C/C(=C\CC(C)(C)C)CC(C)(C)C.CC(C)=CCC(C)(C)C
InChIInChI=1S/2C13H26.C9H18/c2*1-11(10-13(5,6)7)8-9-12(2,3)4;1-8(2)6-7-9(3,4)5/h2*8H,9-10H2,1-7H3;6H,7H2,1-5H3/b11-8+;11-8-;
InChIKeyGCJVXRRGMRTCMR-JGCTZPGFSA-N
MW490.95 g/mol
LogP13.00
Rot. Bonds5

About (Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene

(Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene (PubChem CID 158213793) has the molecular formula C35H70 and a molecular weight of 490.95 g/mol. Its IUPAC name is (Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene.

Molecular Properties

Compound Name(Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene
PubChem CID158213793
Molecular FormulaC35H70
Molecular Weight490.95 g/mol
Exact Mass490.55
IUPAC Name(Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene
SMILESC/C(=C/CC(C)(C)C)CC(C)(C)C.C/C(=C\CC(C)(C)C)CC(C)(C)C.CC(C)=CCC(C)(C)C
InChIInChI=1S/2C13H26.C9H18/c2*1-11(10-13(5,6)7)8-9-12(2,3)4;1-8(2)6-7-9(3,4)5/h2*8H,9-10H2,1-7H3;6H,7H2,1-5H3/b11-8+;11-8-;
InChIKeyGCJVXRRGMRTCMR-JGCTZPGFSA-N
XLogP13.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.95
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene?
The IUPAC name of (Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene (CID 158213793) is (Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene.
What is the SMILES notation for (Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene?
The canonical SMILES for (Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene is C/C(=C/CC(C)(C)C)CC(C)(C)C.C/C(=C\CC(C)(C)C)CC(C)(C)C.CC(C)=CCC(C)(C)C.
What is the InChIKey of (Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene?
The InChIKey is GCJVXRRGMRTCMR-JGCTZPGFSA-N. The full InChI is InChI=1S/2C13H26.C9H18/c2*1-11(10-13(5,6)7)8-9-12(2,3)4;1-8(2)6-7-9(3,4)5/h2*8H,9-10H2,1-7H3;6H,7H2,1-5H3/b11-8+;11-8-;.
What are the key properties of (Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene?
(Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene has a molecular weight of 490.95 g/mol, XLogP of 13.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2,4,7,7-pentamethyloct-4-ene;(E)-2,2,4,7,7-pentamethyloct-4-ene;2,5,5-trimethylhex-2-ene is sourced from PubChem (CID 158213793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).