2,3-dimethylbut-2-ene;heptane

C13H28 — CID 20510833

IUPAC2,3-dimethylbut-2-ene;heptane
SMILESCC(C)=C(C)C.CCCCCCC
InChIInChI=1S/C7H16.C6H12/c1-3-5-7-6-4-2;1-5(2)6(3)4/h3-7H2,1-2H3;1-4H3
InChIKeyWOFRTQYLKRPWSL-UHFFFAOYSA-N
MW184.37 g/mol
LogP5.34
Rot. Bonds4

About 2,3-dimethylbut-2-ene;heptane

2,3-dimethylbut-2-ene;heptane (PubChem CID 20510833) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is 2,3-dimethylbut-2-ene;heptane.

Molecular Properties

Compound Name2,3-dimethylbut-2-ene;heptane
PubChem CID20510833
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Name2,3-dimethylbut-2-ene;heptane
SMILESCC(C)=C(C)C.CCCCCCC
InChIInChI=1S/C7H16.C6H12/c1-3-5-7-6-4-2;1-5(2)6(3)4/h3-7H2,1-2H3;1-4H3
InChIKeyWOFRTQYLKRPWSL-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500184.37
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

heptane;propan-2-imine
CID 142132555
methanol;undecane
CID 161373911
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-2-ene;heptane?
The IUPAC name of 2,3-dimethylbut-2-ene;heptane (CID 20510833) is 2,3-dimethylbut-2-ene;heptane.
What is the SMILES notation for 2,3-dimethylbut-2-ene;heptane?
The canonical SMILES for 2,3-dimethylbut-2-ene;heptane is CC(C)=C(C)C.CCCCCCC.
What is the InChIKey of 2,3-dimethylbut-2-ene;heptane?
The InChIKey is WOFRTQYLKRPWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C6H12/c1-3-5-7-6-4-2;1-5(2)6(3)4/h3-7H2,1-2H3;1-4H3.
What are the key properties of 2,3-dimethylbut-2-ene;heptane?
2,3-dimethylbut-2-ene;heptane has a molecular weight of 184.37 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-2-ene;heptane is sourced from PubChem (CID 20510833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).