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

C14H24O2 — CID 115798042

IUPAC1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)C1=COCCC1)CC(C)(C)C
InChIInChI=1S/C14H24O2/c1-11(9-14(2,3)4)8-13(15)12-6-5-7-16-10-12/h10-11H,5-9H2,1-4H3
InChIKeyKEZKDYXPEBLVPQ-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds4

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

1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one (PubChem CID 115798042) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one
PubChem CID115798042
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)C1=COCCC1)CC(C)(C)C
InChIInChI=1S/C14H24O2/c1-11(9-14(2,3)4)8-13(15)12-6-5-7-16-10-12/h10-11H,5-9H2,1-4H3
InChIKeyKEZKDYXPEBLVPQ-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-Ethoxyvinyl)-3,3,5,5-tetramethylcyclohexanone
CID 118292
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
3,4-dihydro-2H-pyran-5-yl-(2-fluoro-1-methylcyclopropyl)methanone
CID 130855794
(2Z)-4-ethyl-2-(methoxymethylidene)-4-methylcyclohexan-1-one
CID 89910737
4-(1-Ethoxyethenyl)-2,2,6,6-tetramethylcyclohexan-1-one
CID 91505396
4-Ethyl-2-(methoxymethylidene)-4-methylcyclohexan-1-one
CID 123674093
4-(1-Methoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one
CID 142762272
3-Methyl-1-(3-propyloxolan-3-yl)but-3-en-2-one
CID 143526492

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one (CID 115798042) is 1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one is CC(CC(=O)C1=COCCC1)CC(C)(C)C.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one?
The InChIKey is KEZKDYXPEBLVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-11(9-14(2,3)4)8-13(15)12-6-5-7-16-10-12/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one?
1-(3,4-dihydro-2H-pyran-5-yl)-3,5,5-trimethylhexan-1-one has a molecular weight of 224.34 g/mol, XLogP of 3.71, 4 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)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 115798042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).