1-buta-1,2-dienoxybutane

C8H14O — CID 175463634

IUPAC1-buta-1,2-dienoxybutane
SMILESCC=C=COCCCC
InChIInChI=1S/C8H14O/c1-3-5-7-9-8-6-4-2/h3,7H,4,6,8H2,1-2H3
InChIKeyCMCSMODTOCASNL-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.49
Rot. Bonds4

About 1-buta-1,2-dienoxybutane

1-buta-1,2-dienoxybutane (PubChem CID 175463634) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 1-buta-1,2-dienoxybutane.

Molecular Properties

Compound Name1-buta-1,2-dienoxybutane
PubChem CID175463634
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name1-buta-1,2-dienoxybutane
SMILESCC=C=COCCCC
InChIInChI=1S/C8H14O/c1-3-5-7-9-8-6-4-2/h3,7H,4,6,8H2,1-2H3
InChIKeyCMCSMODTOCASNL-UHFFFAOYSA-N
XLogP2.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,4-dibutoxybuta-1,2-diene
CID 12735284
3-butoxypropa-1,2-dien-1-one
CID 174460120
1-ethenoxybutane;hydrate
CID 174447139
3-(butoxymethylidene)pentane
CID 22234811
1-[(E)-but-1-enoxy]butane
CID 5364928
1-[(E)-2-chloroethenoxy]butane
CID 12540865
1-ethenoxytriacontane
CID 14647805
1-prop-1-enoxydecane
CID 54116737
1,4-bis(ethenoxy)butane;butane
CID 158192522
1-butoxyocta-1,6-diene
CID 87963042
1-[2-(2-ethoxyethoxy)ethenoxy]butane
CID 73415368
(E)-but-2-enedioic acid;1-ethenoxybutane
CID 18004020

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,2-dienoxybutane?
The IUPAC name of 1-buta-1,2-dienoxybutane (CID 175463634) is 1-buta-1,2-dienoxybutane.
What is the SMILES notation for 1-buta-1,2-dienoxybutane?
The canonical SMILES for 1-buta-1,2-dienoxybutane is CC=C=COCCCC.
What is the InChIKey of 1-buta-1,2-dienoxybutane?
The InChIKey is CMCSMODTOCASNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-3-5-7-9-8-6-4-2/h3,7H,4,6,8H2,1-2H3.
What are the key properties of 1-buta-1,2-dienoxybutane?
1-buta-1,2-dienoxybutane has a molecular weight of 126.20 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,2-dienoxybutane is sourced from PubChem (CID 175463634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).