(2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane

C13H24O2 — CID 142068689

IUPAC(2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane
SMILESCC.CC(C)(C)CC[C@H]1CC=CC(=O)O1
InChIInChI=1S/C11H18O2.C2H6/c1-11(2,3)8-7-9-5-4-6-10(12)13-9;1-2/h4,6,9H,5,7-8H2,1-3H3;1-2H3/t9-;/m1./s1
InChIKeyQACNXBSIBVXYGM-SBSPUUFOSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds2

About (2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane

(2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane (PubChem CID 142068689) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane
PubChem CID142068689
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane
SMILESCC.CC(C)(C)CC[C@H]1CC=CC(=O)O1
InChIInChI=1S/C11H18O2.C2H6/c1-11(2,3)8-7-9-5-4-6-10(12)13-9;1-2/h4,6,9H,5,7-8H2,1-3H3;1-2H3/t9-;/m1./s1
InChIKeyQACNXBSIBVXYGM-SBSPUUFOSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-pentyl-2,3-dihydropyran-6-one;(2R)-2-pentyl-2,3-dihydropyran-6-one
CID 91936907
2-nonyl-2,3-dihydropyran-6-one
CID 15825660
2-(4-oxopentyl)-2,3-dihydropyran-6-one
CID 85185627
[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 101050885
(2S)-2-[(4R)-4-methoxynonyl]-2,3-dihydropyran-6-one
CID 52953296
2-(4-methoxynonyl)-2,3-dihydropyran-6-one
CID 75972408
N-[(6-oxo-2,3-dihydropyran-2-yl)methyl]acetamide
CID 77420532
2-(morpholin-4-ylmethyl)-2,3-dihydropyran-6-one
CID 176969795
(2R)-2-[2-[(1S,2S,4aS,6R,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-2,3-dihydropyran-6-one
CID 162897290
(2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyheptyl]-2,3-dihydropyran-6-one
CID 11184129
(2R)-2-[(4-ethylphenoxy)methyl]-2,3-dihydropyran-6-one
CID 162666054
(2R)-2-[(4-chlorophenyl)sulfinylmethyl]-2,3-dihydropyran-6-one
CID 162666175

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane?
The IUPAC name of (2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane (CID 142068689) is (2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane.
What is the SMILES notation for (2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane?
The canonical SMILES for (2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane is CC.CC(C)(C)CC[C@H]1CC=CC(=O)O1.
What is the InChIKey of (2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane?
The InChIKey is QACNXBSIBVXYGM-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H18O2.C2H6/c1-11(2,3)8-7-9-5-4-6-10(12)13-9;1-2/h4,6,9H,5,7-8H2,1-3H3;1-2H3/t9-;/m1./s1.
What are the key properties of (2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane?
(2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane has a molecular weight of 212.33 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbutyl)-2,3-dihydropyran-6-one;ethane is sourced from PubChem (CID 142068689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).