1-but-3-enoxybut-3-en-2-one

C8H12O2 — CID 101200727

IUPAC1-but-3-enoxybut-3-en-2-one
SMILESC=CCCOCC(=O)C=C
InChIInChI=1S/C8H12O2/c1-3-5-6-10-7-8(9)4-2/h3-4H,1-2,5-7H2
InChIKeyKPTYTTUQPHIPCG-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.33
Rot. Bonds6

About 1-but-3-enoxybut-3-en-2-one

1-but-3-enoxybut-3-en-2-one (PubChem CID 101200727) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 1-but-3-enoxybut-3-en-2-one.

Molecular Properties

Compound Name1-but-3-enoxybut-3-en-2-one
PubChem CID101200727
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name1-but-3-enoxybut-3-en-2-one
SMILESC=CCCOCC(=O)C=C
InChIInChI=1S/C8H12O2/c1-3-5-6-10-7-8(9)4-2/h3-4H,1-2,5-7H2
InChIKeyKPTYTTUQPHIPCG-UHFFFAOYSA-N
XLogP1.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enoxybut-3-en-2-one?
The IUPAC name of 1-but-3-enoxybut-3-en-2-one (CID 101200727) is 1-but-3-enoxybut-3-en-2-one.
What is the SMILES notation for 1-but-3-enoxybut-3-en-2-one?
The canonical SMILES for 1-but-3-enoxybut-3-en-2-one is C=CCCOCC(=O)C=C.
What is the InChIKey of 1-but-3-enoxybut-3-en-2-one?
The InChIKey is KPTYTTUQPHIPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-5-6-10-7-8(9)4-2/h3-4H,1-2,5-7H2.
What are the key properties of 1-but-3-enoxybut-3-en-2-one?
1-but-3-enoxybut-3-en-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoxybut-3-en-2-one is sourced from PubChem (CID 101200727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).