1,4-dibutoxybuta-1,2-diene

C12H22O2 — CID 12735284

IUPAC1,4-dibutoxybuta-1,2-diene
SMILESCCCCOC=C=CCOCCCC
InChIInChI=1S/C12H22O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h7,12H,3-6,9-11H2,1-2H3
InChIKeyCYEMIYQCFRROBL-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.29
Rot. Bonds9

About 1,4-dibutoxybuta-1,2-diene

1,4-dibutoxybuta-1,2-diene (PubChem CID 12735284) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1,4-dibutoxybuta-1,2-diene.

Molecular Properties

Compound Name1,4-dibutoxybuta-1,2-diene
PubChem CID12735284
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1,4-dibutoxybuta-1,2-diene
SMILESCCCCOC=C=CCOCCCC
InChIInChI=1S/C12H22O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h7,12H,3-6,9-11H2,1-2H3
InChIKeyCYEMIYQCFRROBL-UHFFFAOYSA-N
XLogP3.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.29
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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Related Compounds

1-buta-1,2-dienoxybutane
CID 175463634
3-butoxypropa-1,2-dien-1-one
CID 174460120
1-but-2-enoxybutane
CID 543904
(E)-5-butoxypent-3-enenitrile
CID 19376961
(Z)-1-butoxy-4-chlorobut-2-ene
CID 14686667
(Z)-1-(6-chlorohexa-2,3-dienoxy)undec-3-ene
CID 88698377
aluminum;1-butoxybutane;hydride
CID 174684135
1-butoxybutane;methoxymethane
CID 18401298
(E)-1,4-dibutoxybut-1-ene
CID 15357022
3-(butoxymethylidene)pentane
CID 22234811
1-prop-2-enoxypentane;zirconium
CID 175164581
(E)-4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]but-2-ene-1-thiol
CID 104568095

Frequently Asked Questions

What is the IUPAC name of 1,4-dibutoxybuta-1,2-diene?
The IUPAC name of 1,4-dibutoxybuta-1,2-diene (CID 12735284) is 1,4-dibutoxybuta-1,2-diene.
What is the SMILES notation for 1,4-dibutoxybuta-1,2-diene?
The canonical SMILES for 1,4-dibutoxybuta-1,2-diene is CCCCOC=C=CCOCCCC.
What is the InChIKey of 1,4-dibutoxybuta-1,2-diene?
The InChIKey is CYEMIYQCFRROBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h7,12H,3-6,9-11H2,1-2H3.
What are the key properties of 1,4-dibutoxybuta-1,2-diene?
1,4-dibutoxybuta-1,2-diene has a molecular weight of 198.31 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutoxybuta-1,2-diene is sourced from PubChem (CID 12735284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).