3-methylbut-1-ene;2-methylheptane

C13H28 — CID 157223055

IUPAC3-methylbut-1-ene;2-methylheptane
SMILESC=CC(C)C.CCCCCC(C)C
InChIInChI=1S/C8H18.C5H10/c1-4-5-6-7-8(2)3;1-4-5(2)3/h8H,4-7H2,1-3H3;4-5H,1H2,2-3H3
InChIKeyATFJUGUZVHPBTK-UHFFFAOYSA-N
MW184.37 g/mol
LogP5.05
Rot. Bonds5

About 3-methylbut-1-ene;2-methylheptane

3-methylbut-1-ene;2-methylheptane (PubChem CID 157223055) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is 3-methylbut-1-ene;2-methylheptane.

Molecular Properties

Compound Name3-methylbut-1-ene;2-methylheptane
PubChem CID157223055
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Name3-methylbut-1-ene;2-methylheptane
SMILESC=CC(C)C.CCCCCC(C)C
InChIInChI=1S/C8H18.C5H10/c1-4-5-6-7-8(2)3;1-4-5(2)3/h8H,4-7H2,1-3H3;4-5H,1H2,2-3H3
InChIKeyATFJUGUZVHPBTK-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500184.37
LogP ≤ 55.05
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

mercury;2-methylheptane
CID 175108338
2-methylpentaoctacontane
CID 90745672
bis(2-methylheptane);propane
CID 158714851
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207
λ2-plumbane;2-methylheptane
CID 175297432
cobalt;2-methylheptane
CID 175521472
2-methyloctacosane
CID 519147
alumane;2-methyldecane
CID 174844655
lithium;hydride;2-methylheptane
CID 173040195
azane;2-methyloctadecane
CID 175414560
2-methylnonane;heptahydrofluoride
CID 160801749

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-1-ene;2-methylheptane?
The IUPAC name of 3-methylbut-1-ene;2-methylheptane (CID 157223055) is 3-methylbut-1-ene;2-methylheptane.
What is the SMILES notation for 3-methylbut-1-ene;2-methylheptane?
The canonical SMILES for 3-methylbut-1-ene;2-methylheptane is C=CC(C)C.CCCCCC(C)C.
What is the InChIKey of 3-methylbut-1-ene;2-methylheptane?
The InChIKey is ATFJUGUZVHPBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C5H10/c1-4-5-6-7-8(2)3;1-4-5(2)3/h8H,4-7H2,1-3H3;4-5H,1H2,2-3H3.
What are the key properties of 3-methylbut-1-ene;2-methylheptane?
3-methylbut-1-ene;2-methylheptane has a molecular weight of 184.37 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-1-ene;2-methylheptane is sourced from PubChem (CID 157223055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).