1,2-dibutoxy-3-methylbut-2-ene

C13H26O2 — CID 141285052

IUPAC1,2-dibutoxy-3-methylbut-2-ene
SMILESCCCCOCC(OCCCC)=C(C)C
InChIInChI=1S/C13H26O2/c1-5-7-9-14-11-13(12(3)4)15-10-8-6-2/h5-11H2,1-4H3
InChIKeyKVAAZVKOQMUCKI-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.91
Rot. Bonds9

About 1,2-dibutoxy-3-methylbut-2-ene

1,2-dibutoxy-3-methylbut-2-ene (PubChem CID 141285052) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1,2-dibutoxy-3-methylbut-2-ene.

Molecular Properties

Compound Name1,2-dibutoxy-3-methylbut-2-ene
PubChem CID141285052
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name1,2-dibutoxy-3-methylbut-2-ene
SMILESCCCCOCC(OCCCC)=C(C)C
InChIInChI=1S/C13H26O2/c1-5-7-9-14-11-13(12(3)4)15-10-8-6-2/h5-11H2,1-4H3
InChIKeyKVAAZVKOQMUCKI-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibutoxy-3-methylbut-2-ene?
The IUPAC name of 1,2-dibutoxy-3-methylbut-2-ene (CID 141285052) is 1,2-dibutoxy-3-methylbut-2-ene.
What is the SMILES notation for 1,2-dibutoxy-3-methylbut-2-ene?
The canonical SMILES for 1,2-dibutoxy-3-methylbut-2-ene is CCCCOCC(OCCCC)=C(C)C.
What is the InChIKey of 1,2-dibutoxy-3-methylbut-2-ene?
The InChIKey is KVAAZVKOQMUCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-5-7-9-14-11-13(12(3)4)15-10-8-6-2/h5-11H2,1-4H3.
What are the key properties of 1,2-dibutoxy-3-methylbut-2-ene?
1,2-dibutoxy-3-methylbut-2-ene has a molecular weight of 214.35 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutoxy-3-methylbut-2-ene is sourced from PubChem (CID 141285052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).