methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate

C12H22O4 — CID 76752084

IUPACmethyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate
SMILESCOC(=O)CC(C(=O)C(C)(C)C)C(C)OC
InChIInChI=1S/C12H22O4/c1-8(15-5)9(7-10(13)16-6)11(14)12(2,3)4/h8-9H,7H2,1-6H3
InChIKeyGWNONYUCVFRYKQ-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.82
Rot. Bonds5

About methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate

methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate (PubChem CID 76752084) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate
PubChem CID76752084
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate
SMILESCOC(=O)CC(C(=O)C(C)(C)C)C(C)OC
InChIInChI=1S/C12H22O4/c1-8(15-5)9(7-10(13)16-6)11(14)12(2,3)4/h8-9H,7H2,1-6H3
InChIKeyGWNONYUCVFRYKQ-UHFFFAOYSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654765
(2R)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58289532
2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid
CID 118686479
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250
methyl 3-(hydroxyamino)butanoate
CID 103282672
methyl (3R)-3-(phosphanylamino)butanoate
CID 59118777
methyl (3R)-5-methyl-4-oxo-3-propan-2-ylhexanoate
CID 59615802
methyl N-[(3S)-2-methoxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 130396767
dimethyl 2-(1-nitrosoethyl)butanedioate
CID 145121198
methyl 3,4-dimethylpentanoate
CID 554058
2-ethyl-3-methoxybutanoic acid
CID 54291806
N,N-dimethylmethanamine;methyl 3-hydroxybutanoate
CID 174690053

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate?
The IUPAC name of methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate (CID 76752084) is methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate?
The canonical SMILES for methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate is COC(=O)CC(C(=O)C(C)(C)C)C(C)OC.
What is the InChIKey of methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate?
The InChIKey is GWNONYUCVFRYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-8(15-5)9(7-10(13)16-6)11(14)12(2,3)4/h8-9H,7H2,1-6H3.
What are the key properties of methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate?
methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate has a molecular weight of 230.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 76752084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).