2-but-3-enyl-4-methyloxolane

C9H16O — CID 85212798

IUPAC2-but-3-enyl-4-methyloxolane
SMILESC=CCCC1CC(C)CO1
InChIInChI=1S/C9H16O/c1-3-4-5-9-6-8(2)7-10-9/h3,8-9H,1,4-7H2,2H3
InChIKeyPBRXIHNLOQUQLM-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.38
Rot. Bonds3

About 2-but-3-enyl-4-methyloxolane

2-but-3-enyl-4-methyloxolane (PubChem CID 85212798) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2-but-3-enyl-4-methyloxolane.

Molecular Properties

Compound Name2-but-3-enyl-4-methyloxolane
PubChem CID85212798
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2-but-3-enyl-4-methyloxolane
SMILESC=CCCC1CC(C)CO1
InChIInChI=1S/C9H16O/c1-3-4-5-9-6-8(2)7-10-9/h3,8-9H,1,4-7H2,2H3
InChIKeyPBRXIHNLOQUQLM-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-4-methyloxolane?
The IUPAC name of 2-but-3-enyl-4-methyloxolane (CID 85212798) is 2-but-3-enyl-4-methyloxolane.
What is the SMILES notation for 2-but-3-enyl-4-methyloxolane?
The canonical SMILES for 2-but-3-enyl-4-methyloxolane is C=CCCC1CC(C)CO1.
What is the InChIKey of 2-but-3-enyl-4-methyloxolane?
The InChIKey is PBRXIHNLOQUQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-3-4-5-9-6-8(2)7-10-9/h3,8-9H,1,4-7H2,2H3.
What are the key properties of 2-but-3-enyl-4-methyloxolane?
2-but-3-enyl-4-methyloxolane has a molecular weight of 140.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-4-methyloxolane is sourced from PubChem (CID 85212798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).