buta-1,3-diene;ethoxyethane

C8H16O — CID 18964357

IUPACbuta-1,3-diene;ethoxyethane
SMILESC=CC=C.CCOCC
InChIInChI=1S/C4H10O.C4H6/c1-3-5-4-2;1-3-4-2/h3-4H2,1-2H3;3-4H,1-2H2
InChIKeyMLEFVKYRMQIAPN-UHFFFAOYSA-N
MW128.21 g/mol
LogP2.40
Rot. Bonds3

About buta-1,3-diene;ethoxyethane

buta-1,3-diene;ethoxyethane (PubChem CID 18964357) has the molecular formula C8H16O and a molecular weight of 128.21 g/mol. Its IUPAC name is buta-1,3-diene;ethoxyethane.

Molecular Properties

Compound Namebuta-1,3-diene;ethoxyethane
PubChem CID18964357
Molecular FormulaC8H16O
Molecular Weight128.21 g/mol
Exact Mass128.12
IUPAC Namebuta-1,3-diene;ethoxyethane
SMILESC=CC=C.CCOCC
InChIInChI=1S/C4H10O.C4H6/c1-3-5-4-2;1-3-4-2/h3-4H2,1-2H3;3-4H,1-2H2
InChIKeyMLEFVKYRMQIAPN-UHFFFAOYSA-N
XLogP2.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethoxyethane;prop-1-ene
CID 22712887
ethoxyethane;fluoroethene
CID 87329841
ethoxyethane
CID 18694919
ethoxyethane
CID 19002445
3-chloroprop-1-ene;ethoxyethane
CID 88697114
ethoxyethane;formaldehyde
CID 174286087
4-ethoxybut-1-ene
CID 533994
ethane-1,2-diol;ethoxyethane;prop-1-ene
CID 87195266
bis(ethane-1,2-diol);ethoxyethane;bis(prop-1-ene)
CID 173332144
ethoxyethane;sulfane
CID 87243372
ethoxyethane;hydrate
CID 22594236
ethoxyethane;sulfane
CID 90240371

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethoxyethane?
The IUPAC name of buta-1,3-diene;ethoxyethane (CID 18964357) is buta-1,3-diene;ethoxyethane.
What is the SMILES notation for buta-1,3-diene;ethoxyethane?
The canonical SMILES for buta-1,3-diene;ethoxyethane is C=CC=C.CCOCC.
What is the InChIKey of buta-1,3-diene;ethoxyethane?
The InChIKey is MLEFVKYRMQIAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C4H6/c1-3-5-4-2;1-3-4-2/h3-4H2,1-2H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;ethoxyethane?
buta-1,3-diene;ethoxyethane has a molecular weight of 128.21 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethoxyethane is sourced from PubChem (CID 18964357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).