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

C13H22O2 — CID 115798092

IUPAC1-(3,4-dihydro-2H-pyran-5-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)C1=COCCC1)C(C)(C)C
InChIInChI=1S/C13H22O2/c1-10(13(2,3)4)8-12(14)11-6-5-7-15-9-11/h9-10H,5-8H2,1-4H3
InChIKeyLBUSVSGQVDMDTF-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds3

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

1-(3,4-dihydro-2H-pyran-5-yl)-3,4,4-trimethylpentan-1-one (PubChem CID 115798092) 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)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-5-yl)-3,4,4-trimethylpentan-1-one
PubChem CID115798092
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-(3,4-dihydro-2H-pyran-5-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)C1=COCCC1)C(C)(C)C
InChIInChI=1S/C13H22O2/c1-10(13(2,3)4)8-12(14)11-6-5-7-15-9-11/h9-10H,5-8H2,1-4H3
InChIKeyLBUSVSGQVDMDTF-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-Ethoxyvinyl)-3,3,5,5-tetramethylcyclohexanone
CID 118292
3,4-dihydro-2H-pyran-5-yl-(2-fluoro-1-methylcyclopropyl)methanone
CID 130855794
3,5-Ditert-butyl-2,3-dihydropyran-4-one
CID 59066309
7,7-dimethyl-4-propan-2-yl-6,8-dihydro-4H-chromen-5-one
CID 90112408
4-(1-Methoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one
CID 142762272
(2E)-4,4-dimethyl-2-[[11-methyl-10,10-di(propan-2-yl)dodecoxy]methylidene]cyclohexan-1-one
CID 149632450
(2E)-2-(10,10-dimethylundecoxymethylidene)-4,4-dimethylcyclohexan-1-one
CID 151511488
6,6-Dimethyl-3-(2-methylpropoxy)-2-propan-2-ylcyclohex-2-en-1-one
CID 162724320
6,6-Dimethyl-3-(2-methylpropoxy)-2-propylcyclohex-2-en-1-one
CID 162724326
(2E)-4,4-dimethyl-2-(10,10,11,11-tetramethyldodecoxymethylidene)cyclohexan-1-one
CID 172710884
2-(1-Ethoxypropan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one
CID 21718470
2-(1-Methoxypropan-2-yl)-3,5-dimethyl-2,3-dihydropyran-4-one
CID 21719300

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-3,4,4-trimethylpentan-1-one (CID 115798092) is 1-(3,4-dihydro-2H-pyran-5-yl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-5-yl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-5-yl)-3,4,4-trimethylpentan-1-one is CC(CC(=O)C1=COCCC1)C(C)(C)C.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-5-yl)-3,4,4-trimethylpentan-1-one?
The InChIKey is LBUSVSGQVDMDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10(13(2,3)4)8-12(14)11-6-5-7-15-9-11/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-5-yl)-3,4,4-trimethylpentan-1-one?
1-(3,4-dihydro-2H-pyran-5-yl)-3,4,4-trimethylpentan-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.32, 3 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)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 115798092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).