4-(3-methylbut-3-enoxy)butan-2-one

C9H16O2 — CID 114470361

IUPAC4-(3-methylbut-3-enoxy)butan-2-one
SMILESC=C(C)CCOCCC(C)=O
InChIInChI=1S/C9H16O2/c1-8(2)4-6-11-7-5-9(3)10/h1,4-7H2,2-3H3
InChIKeyCZFDVXMTCGQTOZ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.95
Rot. Bonds6

About 4-(3-methylbut-3-enoxy)butan-2-one

4-(3-methylbut-3-enoxy)butan-2-one (PubChem CID 114470361) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-(3-methylbut-3-enoxy)butan-2-one.

Molecular Properties

Compound Name4-(3-methylbut-3-enoxy)butan-2-one
PubChem CID114470361
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-(3-methylbut-3-enoxy)butan-2-one
SMILESC=C(C)CCOCCC(C)=O
InChIInChI=1S/C9H16O2/c1-8(2)4-6-11-7-5-9(3)10/h1,4-7H2,2-3H3
InChIKeyCZFDVXMTCGQTOZ-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-3-enoxy)butan-2-one?
The IUPAC name of 4-(3-methylbut-3-enoxy)butan-2-one (CID 114470361) is 4-(3-methylbut-3-enoxy)butan-2-one.
What is the SMILES notation for 4-(3-methylbut-3-enoxy)butan-2-one?
The canonical SMILES for 4-(3-methylbut-3-enoxy)butan-2-one is C=C(C)CCOCCC(C)=O.
What is the InChIKey of 4-(3-methylbut-3-enoxy)butan-2-one?
The InChIKey is CZFDVXMTCGQTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-8(2)4-6-11-7-5-9(3)10/h1,4-7H2,2-3H3.
What are the key properties of 4-(3-methylbut-3-enoxy)butan-2-one?
4-(3-methylbut-3-enoxy)butan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-3-enoxy)butan-2-one is sourced from PubChem (CID 114470361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).