1-(4-methoxyoxan-4-yl)pent-4-en-1-one

C11H18O3 — CID 116748516

IUPAC1-(4-methoxyoxan-4-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1(OC)CCOCC1
InChIInChI=1S/C11H18O3/c1-3-4-5-10(12)11(13-2)6-8-14-9-7-11/h3H,1,4-9H2,2H3
InChIKeyPOGYZFDPXWKXEU-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.72
Rot. Bonds5

About 1-(4-methoxyoxan-4-yl)pent-4-en-1-one

1-(4-methoxyoxan-4-yl)pent-4-en-1-one (PubChem CID 116748516) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-(4-methoxyoxan-4-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(4-methoxyoxan-4-yl)pent-4-en-1-one
PubChem CID116748516
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-(4-methoxyoxan-4-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1(OC)CCOCC1
InChIInChI=1S/C11H18O3/c1-3-4-5-10(12)11(13-2)6-8-14-9-7-11/h3H,1,4-9H2,2H3
InChIKeyPOGYZFDPXWKXEU-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyoxan-4-yl)-4-oxobutanoic acid
CID 116774915
1-(4-methoxyoxan-4-yl)hexan-1-one
CID 116748600
1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one
CID 116748551
1-(4-methoxyoxan-4-yl)pent-3-yn-1-one
CID 116748548
1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone
CID 116748604
1-(1-methoxycycloheptyl)but-3-en-1-one
CID 116750387
1-(4-methoxyoxan-4-yl)-2-propoxyethanone
CID 116748657
1-[1-(dimethylamino)cycloheptyl]pent-4-en-1-one
CID 79074639
1-(1-hydroxycycloheptyl)pent-4-en-1-one
CID 103450362
1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one
CID 114854416
1-(1-methoxycyclohexyl)butan-1-one
CID 83225702
ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate
CID 116774928

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyoxan-4-yl)pent-4-en-1-one?
The IUPAC name of 1-(4-methoxyoxan-4-yl)pent-4-en-1-one (CID 116748516) is 1-(4-methoxyoxan-4-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(4-methoxyoxan-4-yl)pent-4-en-1-one?
The canonical SMILES for 1-(4-methoxyoxan-4-yl)pent-4-en-1-one is C=CCCC(=O)C1(OC)CCOCC1.
What is the InChIKey of 1-(4-methoxyoxan-4-yl)pent-4-en-1-one?
The InChIKey is POGYZFDPXWKXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-5-10(12)11(13-2)6-8-14-9-7-11/h3H,1,4-9H2,2H3.
What are the key properties of 1-(4-methoxyoxan-4-yl)pent-4-en-1-one?
1-(4-methoxyoxan-4-yl)pent-4-en-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyoxan-4-yl)pent-4-en-1-one is sourced from PubChem (CID 116748516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).