methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate

C14H24O4 — CID 14412994

IUPACmethyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate
SMILESCCC(C(=O)OC)C1CCC(C)C(C(C)C=O)O1
InChIInChI=1S/C14H24O4/c1-5-11(14(16)17-4)12-7-6-9(2)13(18-12)10(3)8-15/h8-13H,5-7H2,1-4H3
InChIKeyHKUVUXUYRBCRGA-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.20
Rot. Bonds5

About methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate

methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate (PubChem CID 14412994) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate
PubChem CID14412994
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namemethyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate
SMILESCCC(C(=O)OC)C1CCC(C)C(C(C)C=O)O1
InChIInChI=1S/C14H24O4/c1-5-11(14(16)17-4)12-7-6-9(2)13(18-12)10(3)8-15/h8-13H,5-7H2,1-4H3
InChIKeyHKUVUXUYRBCRGA-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-Propanone, 1-(tetrahydro-4-methyl-2H-pyran-2-yl)-
CID 89285
Diethyl hexylmalonate
CID 79385
methyl 2-[(3R,4R,6S)-4-ethyl-6-[(2S)-2-ethylhexyl]-6-methyldioxan-3-yl]acetate
CID 10313564
10-Methyldodecan-5-olide
CID 21778196
Diethyl heptylmalonate
CID 219464
methyl (2R)-2-[[(3R,5R,6R)-5-ethyl-6-(2-methoxy-2-oxoethyl)-3-methyldioxan-3-yl]methyl]butanoate
CID 11994132
methyl 2-[(3R,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
CID 46188865
methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
CID 46188866
methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(2S)-2-ethylhexyl]dioxan-3-yl]acetate
CID 118711421
Diethyl 2-cyclohexylmalonate
CID 240541
Diethyl octylmalonate
CID 252340
Diethyl (2-methylpentyl)-malonate
CID 276518

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate?
The IUPAC name of methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate (CID 14412994) is methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate.
What is the SMILES notation for methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate?
The canonical SMILES for methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate is CCC(C(=O)OC)C1CCC(C)C(C(C)C=O)O1.
What is the InChIKey of methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate?
The InChIKey is HKUVUXUYRBCRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-11(14(16)17-4)12-7-6-9(2)13(18-12)10(3)8-15/h8-13H,5-7H2,1-4H3.
What are the key properties of methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate?
methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate has a molecular weight of 256.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methyl-6-(1-oxopropan-2-yl)oxan-2-yl]butanoate is sourced from PubChem (CID 14412994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).