1-(oxan-4-yl)-4-propoxybutan-2-one

C12H22O3 — CID 105092006

IUPAC1-(oxan-4-yl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)CC1CCOCC1
InChIInChI=1S/C12H22O3/c1-2-6-14-9-5-12(13)10-11-3-7-15-8-4-11/h11H,2-10H2,1H3
InChIKeyUVPHNFMWPIYYPU-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.19
Rot. Bonds7

About 1-(oxan-4-yl)-4-propoxybutan-2-one

1-(oxan-4-yl)-4-propoxybutan-2-one (PubChem CID 105092006) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-(oxan-4-yl)-4-propoxybutan-2-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-4-propoxybutan-2-one
PubChem CID105092006
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-(oxan-4-yl)-4-propoxybutan-2-one
SMILESCCCOCCC(=O)CC1CCOCC1
InChIInChI=1S/C12H22O3/c1-2-6-14-9-5-12(13)10-11-3-7-15-8-4-11/h11H,2-10H2,1H3
InChIKeyUVPHNFMWPIYYPU-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.19
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

5-hydroxy-1-(oxan-4-yl)pentan-2-one
CID 106677450
1-cyclohexyl-4-(2-methoxyethoxy)butan-2-one
CID 102927333
4-cyclohexyl-1-(oxan-4-yl)butan-2-one
CID 114969110
1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986313
1-(oxan-4-yl)hexan-3-one
CID 62385519
7-amino-1-(oxan-4-yl)heptan-2-one
CID 116550051
1-(oxan-4-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214034
1-(oxan-4-yl)-3-propylhexan-2-one
CID 114969192
1-(3,4-dihydro-1H-isochromen-1-yl)-4-propoxybutan-2-one
CID 114984029
4-(oxan-2-yl)-1-(oxan-4-yl)butan-2-one
CID 114969240
1-(oxan-4-yl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606037
1-(oxan-4-yl)pent-4-en-2-one
CID 116659446

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-4-propoxybutan-2-one?
The IUPAC name of 1-(oxan-4-yl)-4-propoxybutan-2-one (CID 105092006) is 1-(oxan-4-yl)-4-propoxybutan-2-one.
What is the SMILES notation for 1-(oxan-4-yl)-4-propoxybutan-2-one?
The canonical SMILES for 1-(oxan-4-yl)-4-propoxybutan-2-one is CCCOCCC(=O)CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-4-propoxybutan-2-one?
The InChIKey is UVPHNFMWPIYYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-6-14-9-5-12(13)10-11-3-7-15-8-4-11/h11H,2-10H2,1H3.
What are the key properties of 1-(oxan-4-yl)-4-propoxybutan-2-one?
1-(oxan-4-yl)-4-propoxybutan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-4-propoxybutan-2-one is sourced from PubChem (CID 105092006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).