2,5,5,7,7-pentamethyloct-3-ene

C13H26 — CID 123202869

IUPAC2,5,5,7,7-pentamethyloct-3-ene
SMILESCC(C)C=CC(C)(C)CC(C)(C)C
InChIInChI=1S/C13H26/c1-11(2)8-9-13(6,7)10-12(3,4)5/h8-9,11H,10H2,1-7H3
InChIKeyMLLDDXXVFPXMNJ-UHFFFAOYSA-N
MW182.35 g/mol
LogP4.66
Rot. Bonds3

About 2,5,5,7,7-pentamethyloct-3-ene

2,5,5,7,7-pentamethyloct-3-ene (PubChem CID 123202869) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is 2,5,5,7,7-pentamethyloct-3-ene.

Molecular Properties

Compound Name2,5,5,7,7-pentamethyloct-3-ene
PubChem CID123202869
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Name2,5,5,7,7-pentamethyloct-3-ene
SMILESCC(C)C=CC(C)(C)CC(C)(C)C
InChIInChI=1S/C13H26/c1-11(2)8-9-13(6,7)10-12(3,4)5/h8-9,11H,10H2,1-7H3
InChIKeyMLLDDXXVFPXMNJ-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.35
LogP ≤ 54.66
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 2,5,5,7,7-pentamethyloct-3-ene?
The IUPAC name of 2,5,5,7,7-pentamethyloct-3-ene (CID 123202869) is 2,5,5,7,7-pentamethyloct-3-ene.
What is the SMILES notation for 2,5,5,7,7-pentamethyloct-3-ene?
The canonical SMILES for 2,5,5,7,7-pentamethyloct-3-ene is CC(C)C=CC(C)(C)CC(C)(C)C.
What is the InChIKey of 2,5,5,7,7-pentamethyloct-3-ene?
The InChIKey is MLLDDXXVFPXMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26/c1-11(2)8-9-13(6,7)10-12(3,4)5/h8-9,11H,10H2,1-7H3.
What are the key properties of 2,5,5,7,7-pentamethyloct-3-ene?
2,5,5,7,7-pentamethyloct-3-ene has a molecular weight of 182.35 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,7,7-pentamethyloct-3-ene is sourced from PubChem (CID 123202869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).