3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one

C14H24O4 — CID 129164516

IUPAC3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one
SMILESC=C(C(C)=O)C1C(OC)OC(CC)C(C)C1OC
InChIInChI=1S/C14H24O4/c1-7-11-9(3)13(16-5)12(8(2)10(4)15)14(17-6)18-11/h9,11-14H,2,7H2,1,3-6H3
InChIKeyZUMMXNSLVPROMN-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.18
Rot. Bonds5

About 3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one

3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one (PubChem CID 129164516) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one
PubChem CID129164516
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one
SMILESC=C(C(C)=O)C1C(OC)OC(CC)C(C)C1OC
InChIInChI=1S/C14H24O4/c1-7-11-9(3)13(16-5)12(8(2)10(4)15)14(17-6)18-11/h9,11-14H,2,7H2,1,3-6H3
InChIKeyZUMMXNSLVPROMN-UHFFFAOYSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one?
The IUPAC name of 3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one (CID 129164516) is 3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one.
What is the SMILES notation for 3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one?
The canonical SMILES for 3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one is C=C(C(C)=O)C1C(OC)OC(CC)C(C)C1OC.
What is the InChIKey of 3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one?
The InChIKey is ZUMMXNSLVPROMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-7-11-9(3)13(16-5)12(8(2)10(4)15)14(17-6)18-11/h9,11-14H,2,7H2,1,3-6H3.
What are the key properties of 3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one?
3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one has a molecular weight of 256.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethyl-2,4-dimethoxy-5-methyloxan-3-yl)but-3-en-2-one is sourced from PubChem (CID 129164516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).