1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one

C12H20O3 — CID 103458414

IUPAC1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one
SMILESCCC(CC)C(O)C(=O)C1=CCCCO1
InChIInChI=1S/C12H20O3/c1-3-9(4-2)11(13)12(14)10-7-5-6-8-15-10/h7,9,11,13H,3-6,8H2,1-2H3
InChIKeyNTPYBXITPPHPTN-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds5

About 1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one

1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one (PubChem CID 103458414) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one
PubChem CID103458414
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one
SMILESCCC(CC)C(O)C(=O)C1=CCCCO1
InChIInChI=1S/C12H20O3/c1-3-9(4-2)11(13)12(14)10-7-5-6-8-15-10/h7,9,11,13H,3-6,8H2,1-2H3
InChIKeyNTPYBXITPPHPTN-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(3,4-dihydro-2H-pyran-6-yl)-2-methylbutan-1-one
CID 102648435
2-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one
CID 102648365
1-(3,4-dihydro-2H-pyran-6-yl)-2-ethoxy-3,3-dimethylbutan-1-one
CID 102647045
3,4-dihydro-2H-pyran-6-yl-(1-ethoxycyclopentyl)methanone
CID 102647051
1-(3,4-dihydro-2H-pyran-6-yl)-2-(propan-2-ylamino)ethanone
CID 102648293
1-(3,4-dihydro-2H-pyran-6-yl)hexan-1-one
CID 102648616
3,4-dihydro-2H-pyran-6-yl-(1-ethoxycycloheptyl)methanone
CID 102647062
4-amino-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one
CID 102648355
4-amino-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one
CID 102648441
2-amino-1-(3,4-dihydro-2H-pyran-6-yl)-2-methylpropan-1-one
CID 102648313
3,4-dihydro-2H-pyran-6-yl-(2-ethoxyphenyl)methanone
CID 102647006
1-(3,4-dihydro-2H-pyran-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 102648692

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one (CID 103458414) is 1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one is CCC(CC)C(O)C(=O)C1=CCCCO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one?
The InChIKey is NTPYBXITPPHPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-9(4-2)11(13)12(14)10-7-5-6-8-15-10/h7,9,11,13H,3-6,8H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one?
1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-6-yl)-3-ethyl-2-hydroxypentan-1-one is sourced from PubChem (CID 103458414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).