5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid

C12H22O7 — CID 130455562

IUPAC5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid
SMILESCCC(CO)O[C@@H](COC(=O)CCCC(=O)O)OC
InChIInChI=1S/C12H22O7/c1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15/h9,12-13H,3-8H2,1-2H3,(H,14,15)/t9?,12-/m0/s1
InChIKeyKHFUDJZPYMGTLW-ACGXKRRESA-N
MW278.30 g/mol
LogP0.54
Rot. Bonds11

About 5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid

5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid (PubChem CID 130455562) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is 5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid
PubChem CID130455562
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid
SMILESCCC(CO)O[C@@H](COC(=O)CCCC(=O)O)OC
InChIInChI=1S/C12H22O7/c1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15/h9,12-13H,3-8H2,1-2H3,(H,14,15)/t9?,12-/m0/s1
InChIKeyKHFUDJZPYMGTLW-ACGXKRRESA-N
XLogP0.54
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid
CID 59456681
[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate
CID 126663469
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium
CID 159978904
bis(2,2-dimethoxyethyl) pentanedioate
CID 88691343
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate
CID 58035456
2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one
CID 118014263
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
CID 90360417
6-[2-(5-carboxypentanoyloxy)-3-hydroxypropoxy]-6-oxohexanoic acid
CID 91057967
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate
CID 58176005
2-(2-ethoxy-1-methoxyethoxy)butan-1-ol
CID 118017313
14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid
CID 91345514
4-[2-[2-hydroxy-1-[2-[2-hydroxy-1-[3-hydroxy-2-(2-hydroxy-1-methoxyethoxy)propoxy]ethoxy]-3-[4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoyl]oxypropoxy]ethoxy]butoxy]-4-oxobutanoic acid
CID 59456660

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid?
The IUPAC name of 5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid (CID 130455562) is 5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid is CCC(CO)O[C@@H](COC(=O)CCCC(=O)O)OC.
What is the InChIKey of 5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid?
The InChIKey is KHFUDJZPYMGTLW-ACGXKRRESA-N. The full InChI is InChI=1S/C12H22O7/c1-3-9(7-13)19-12(17-2)8-18-11(16)6-4-5-10(14)15/h9,12-13H,3-8H2,1-2H3,(H,14,15)/t9?,12-/m0/s1.
What are the key properties of 5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid?
5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid has a molecular weight of 278.30 g/mol, XLogP of 0.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 130455562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).