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

C13H22O2 — CID 115797966

IUPAC1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)C1=COCCC1
InChIInChI=1S/C13H22O2/c1-3-5-7-11(4-2)13(14)12-8-6-9-15-10-12/h10-11H,3-9H2,1-2H3
InChIKeyTWWPIEIXIFSPDV-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds6

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

1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one (PubChem CID 115797966) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one
PubChem CID115797966
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)C1=COCCC1
InChIInChI=1S/C13H22O2/c1-3-5-7-11(4-2)13(14)12-8-6-9-15-10-12/h10-11H,3-9H2,1-2H3
InChIKeyTWWPIEIXIFSPDV-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-Methoxy-3-methylidenepentyl)-7-methylidenecycloheptan-1-one
CID 393399
3-Methoxy-5-pentyl-2-cyclohexen-1-one
CID 3017092
3-Ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one
CID 10242233
(6Z)-6-(hydroxymethylidene)-3-methoxy-2-propan-2-ylcyclohex-2-en-1-one
CID 11275602
3,5-Dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 13081492
2-Cyclohexyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090573
2-Butyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090578
(2S,3R)-2-butyl-3,5-dimethyl-2,3-dihydropyran-4-one
CID 14090579
(2S,3S)-3,5-dimethyl-2-pentyl-2,3-dihydropyran-4-one
CID 101240152
2-(Ethoxymethylidene)-4-methylcyclohexan-1-one
CID 63708988
3,4-dihydro-2H-pyran-5-yl-[3-(trifluoromethyl)cyclohexyl]methanone
CID 105127365
(4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-5-yl)methanone
CID 105127389

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one (CID 115797966) is 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one is CCCCC(CC)C(=O)C1=COCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one?
The InChIKey is TWWPIEIXIFSPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-7-11(4-2)13(14)12-8-6-9-15-10-12/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one?
1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-5-yl)-2-ethylhexan-1-one is sourced from PubChem (CID 115797966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).