1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one

C12H22O4 — CID 114854416

IUPAC1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one
SMILESCCOC1(C(=O)CCCOC)CCOCC1
InChIInChI=1S/C12H22O4/c1-3-16-12(6-9-15-10-7-12)11(13)5-4-8-14-2/h3-10H2,1-2H3
InChIKeyWEGDCDLPWHUEMM-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.57
Rot. Bonds7

About 1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one

1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one (PubChem CID 114854416) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one
PubChem CID114854416
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one
SMILESCCOC1(C(=O)CCCOC)CCOCC1
InChIInChI=1S/C12H22O4/c1-3-16-12(6-9-15-10-7-12)11(13)5-4-8-14-2/h3-10H2,1-2H3
InChIKeyWEGDCDLPWHUEMM-UHFFFAOYSA-N
XLogP1.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one
CID 114854425
ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate
CID 116774928
4-ethoxyoxane-4-carboxylic acid
CID 78969464
1-(4-methoxyoxan-4-yl)hexan-1-one
CID 116748600
4-(4-methoxyoxan-4-yl)-4-oxobutanoic acid
CID 116774915
1-(4-propoxyoxan-4-yl)propan-1-one
CID 83226055
1-(1-ethoxycyclopentyl)-5-methylhexan-1-one
CID 116747883
1-(1-ethoxycyclohexyl)-4-ethylsulfonylbutan-1-one
CID 116748256
1-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methylhexan-1-one
CID 116750123
1-(1-ethoxy-4,4-dimethylcyclohexyl)-4-(oxolan-2-yl)butan-1-one
CID 116750015
1-(4-ethoxyoxan-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007947
1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one
CID 116748886

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one?
The IUPAC name of 1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one (CID 114854416) is 1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one is CCOC1(C(=O)CCCOC)CCOCC1.
What is the InChIKey of 1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one?
The InChIKey is WEGDCDLPWHUEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-16-12(6-9-15-10-7-12)11(13)5-4-8-14-2/h3-10H2,1-2H3.
What are the key properties of 1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one?
1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one has a molecular weight of 230.30 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one is sourced from PubChem (CID 114854416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).