1-(4-methoxyoxan-4-yl)hexan-1-one

C12H22O3 — CID 116748600

IUPAC1-(4-methoxyoxan-4-yl)hexan-1-one
SMILESCCCCCC(=O)C1(OC)CCOCC1
InChIInChI=1S/C12H22O3/c1-3-4-5-6-11(13)12(14-2)7-9-15-10-8-12/h3-10H2,1-2H3
InChIKeyFKYAUYABVOSRBH-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.33
Rot. Bonds6

About 1-(4-methoxyoxan-4-yl)hexan-1-one

1-(4-methoxyoxan-4-yl)hexan-1-one (PubChem CID 116748600) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-(4-methoxyoxan-4-yl)hexan-1-one.

Molecular Properties

Compound Name1-(4-methoxyoxan-4-yl)hexan-1-one
PubChem CID116748600
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-(4-methoxyoxan-4-yl)hexan-1-one
SMILESCCCCCC(=O)C1(OC)CCOCC1
InChIInChI=1S/C12H22O3/c1-3-4-5-6-11(13)12(14-2)7-9-15-10-8-12/h3-10H2,1-2H3
InChIKeyFKYAUYABVOSRBH-UHFFFAOYSA-N
XLogP2.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxy-4-methylcyclohexyl)octan-1-one
CID 116749039
4-(4-methoxyoxan-4-yl)-4-oxobutanoic acid
CID 116774915
1-(4-methoxyoxan-4-yl)-2-propoxyethanone
CID 116748657
1-(4-methyloxan-4-yl)hexadecan-1-one
CID 142775904
1-(4-methoxyoxan-4-yl)-4,4-dimethylpentan-1-one
CID 116748551
1-(4-methoxyoxan-4-yl)pent-4-en-1-one
CID 116748516
1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one
CID 114854416
1-[4-(aminomethyl)oxan-4-yl]octan-1-one
CID 116603025
1-(1-methoxycyclohexyl)butan-1-one
CID 83225702
1-(4-methoxyoxan-4-yl)-2-(oxan-4-yl)ethanone
CID 116748604
1-(4-methoxyoxan-4-yl)pent-3-yn-1-one
CID 116748548
4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one
CID 116750409

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyoxan-4-yl)hexan-1-one?
The IUPAC name of 1-(4-methoxyoxan-4-yl)hexan-1-one (CID 116748600) is 1-(4-methoxyoxan-4-yl)hexan-1-one.
What is the SMILES notation for 1-(4-methoxyoxan-4-yl)hexan-1-one?
The canonical SMILES for 1-(4-methoxyoxan-4-yl)hexan-1-one is CCCCCC(=O)C1(OC)CCOCC1.
What is the InChIKey of 1-(4-methoxyoxan-4-yl)hexan-1-one?
The InChIKey is FKYAUYABVOSRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-4-5-6-11(13)12(14-2)7-9-15-10-8-12/h3-10H2,1-2H3.
What are the key properties of 1-(4-methoxyoxan-4-yl)hexan-1-one?
1-(4-methoxyoxan-4-yl)hexan-1-one has a molecular weight of 214.30 g/mol, XLogP of 2.33, 6 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)hexan-1-one is sourced from PubChem (CID 116748600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).