methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate

C9H16O4 — CID 139403521

IUPACmethyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate
SMILESCOC(=O)CCCCO[C@@H](C)C=O
InChIInChI=1S/C9H16O4/c1-8(7-10)13-6-4-3-5-9(11)12-2/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyXXLWMBGTUSCHPN-QMMMGPOBSA-N
MW188.22 g/mol
LogP0.93
Rot. Bonds7

About methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate

methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate (PubChem CID 139403521) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate.

Molecular Properties

Compound Namemethyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate
PubChem CID139403521
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate
SMILESCOC(=O)CCCCO[C@@H](C)C=O
InChIInChI=1S/C9H16O4/c1-8(7-10)13-6-4-3-5-9(11)12-2/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyXXLWMBGTUSCHPN-QMMMGPOBSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl hexanedioate;stannane
CID 173290076
methyl 6-methyl-7-oxoheptanoate
CID 19897350
dimethyl tricosanedioate
CID 12632762
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
methyl 18-carbamoyloxyoctadecanoate
CID 126739375
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate
CID 159888667
methyl 11-(2-butan-2-yloxyethoxy)undecanoate
CID 58764403
methyl 10-chloro-11-oxoundecanoate
CID 71410947
methyl 13-oxotridecanoate
CID 10331995

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate?
The IUPAC name of methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate (CID 139403521) is methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate.
What is the SMILES notation for methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate?
The canonical SMILES for methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate is COC(=O)CCCCO[C@@H](C)C=O.
What is the InChIKey of methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate?
The InChIKey is XXLWMBGTUSCHPN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O4/c1-8(7-10)13-6-4-3-5-9(11)12-2/h7-8H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate?
methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate has a molecular weight of 188.22 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-1-oxopropan-2-yl]oxypentanoate is sourced from PubChem (CID 139403521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).