2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene

C16H34 — CID 160891186

IUPAC2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene
SMILESCC(C)/C=C/C(C)C.CC(C)CCC(C)C
InChIInChI=1S/C8H18.C8H16/c2*1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3;5-8H,1-4H3/b;6-5+
InChIKeySOHDWIULEOVELF-MXDQRGINSA-N
MW226.45 g/mol
LogP5.93
Rot. Bonds5

About 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene

2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene (PubChem CID 160891186) has the molecular formula C16H34 and a molecular weight of 226.45 g/mol. Its IUPAC name is 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene.

Molecular Properties

Compound Name2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene
PubChem CID160891186
Molecular FormulaC16H34
Molecular Weight226.45 g/mol
Exact Mass226.27
IUPAC Name2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene
SMILESCC(C)/C=C/C(C)C.CC(C)CCC(C)C
InChIInChI=1S/C8H18.C8H16/c2*1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3;5-8H,1-4H3/b;6-5+
InChIKeySOHDWIULEOVELF-MXDQRGINSA-N
XLogP5.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.45
LogP ≤ 55.93
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

2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-propan-2-yloxypropane
CID 161073610
(Z)-but-2-ene;2,5-dimethylhexane
CID 144935211
2,6-dimethylheptane;(E)-2,5-dimethylhex-3-ene;2,5-dimethylhex-3-yne;2,8-dimethylnonane;2,7-dimethyloctane
CID 161212195
(E,5R)-2,5,7-trimethyloct-3-ene
CID 161076848
2,9-dimethyl-5,6-bis(3-methylbutyl)decane
CID 139994880
(E)-2,5-dimethylhex-3-ene;(3E,5E)-2,7-dimethylocta-3,5-diene
CID 158024644
2,8-dimethyl-5-(3-methylbutyl)nonane
CID 57230829
(Z)-2,15-dimethylhexadec-3-ene
CID 176630983
(Z)-2,13-dimethyltetradec-3-ene
CID 176630936
CID 57433789
CID 57433789
(E)-2,6-dimethylhept-3-ene
CID 5364654
2,5-dimethylhexane;2,4-dimethylpentane;2-methylpropane
CID 158252913

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene?
The IUPAC name of 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene (CID 160891186) is 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene.
What is the SMILES notation for 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene?
The canonical SMILES for 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene is CC(C)/C=C/C(C)C.CC(C)CCC(C)C.
What is the InChIKey of 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene?
The InChIKey is SOHDWIULEOVELF-MXDQRGINSA-N. The full InChI is InChI=1S/C8H18.C8H16/c2*1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3;5-8H,1-4H3/b;6-5+.
What are the key properties of 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene?
2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene has a molecular weight of 226.45 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexane;(E)-2,5-dimethylhex-3-ene is sourced from PubChem (CID 160891186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).