1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one

C11H18O3 — CID 105127406

IUPAC1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)C1=COCCC1
InChIInChI=1S/C11H18O3/c1-2-6-13-8-5-11(12)10-4-3-7-14-9-10/h9H,2-8H2,1H3
InChIKeyBWGVTVQLBQTXIH-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.07
Rot. Bonds6

About 1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one

1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one (PubChem CID 105127406) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one
PubChem CID105127406
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)C1=COCCC1
InChIInChI=1S/C11H18O3/c1-2-6-13-8-5-11(12)10-4-3-7-14-9-10/h9H,2-8H2,1H3
InChIKeyBWGVTVQLBQTXIH-UHFFFAOYSA-N
XLogP2.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.07
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

2-Butyl-5-methyl-2,3-dihydropyran-4-one
CID 130036444
(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one
CID 135075580
1-(3,4-dihydro-2H-pyran-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146866
3-(2,2-difluoroethoxy)-1-(3,4-dihydro-2H-pyran-5-yl)propan-1-one
CID 103147160
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CID 57176176
3-Methyl-1-(oxan-2-yl)but-3-en-2-one
CID 104249808
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CID 118214438
7-(2-Methoxyethoxy)-2-methylhept-1-en-3-one
CID 118214466
7-Ethenoxy-2-methylhept-1-en-3-one
CID 140141123
(4E)-4-(ethoxymethylidene)-1-methoxyhexan-3-one
CID 142682528
2-Methyl-3-(3-methylbut-3-enoxy)cyclohex-2-en-1-one
CID 175392531
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CID 12141344

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one (CID 105127406) is 1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one is CCCOCCC(=O)C1=COCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one?
The InChIKey is BWGVTVQLBQTXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-6-13-8-5-11(12)10-4-3-7-14-9-10/h9H,2-8H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one?
1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one has a molecular weight of 198.26 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-5-yl)-3-propoxypropan-1-one is sourced from PubChem (CID 105127406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).