[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate

C15H28O6 — CID 126663469

IUPAC[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate
SMILESCCC(CO)OC(COC(=O)CCCC(C)=O)OC(C)C
InChIInChI=1S/C15H28O6/c1-5-13(9-16)21-15(20-11(2)3)10-19-14(18)8-6-7-12(4)17/h11,13,15-16H,5-10H2,1-4H3
InChIKeyMCEKYBWYWFEBMT-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.83
Rot. Bonds12

About [2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate

[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate (PubChem CID 126663469) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is [2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate.

Molecular Properties

Compound Name[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate
PubChem CID126663469
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate
SMILESCCC(CO)OC(COC(=O)CCCC(C)=O)OC(C)C
InChIInChI=1S/C15H28O6/c1-5-13(9-16)21-15(20-11(2)3)10-19-14(18)8-6-7-12(4)17/h11,13,15-16H,5-10H2,1-4H3
InChIKeyMCEKYBWYWFEBMT-UHFFFAOYSA-N
XLogP1.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
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

5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid
CID 130455562
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
CID 90360417
2-propan-2-yloxyethyl 5-oxohexanoate
CID 159219412
2-deuterio-7-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-2-methyloct-7-en-3-one
CID 118014263
4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid
CID 59456681
bis(2,2-diethoxyethyl) pentanedioate
CID 88692204
[3-hydroxy-2-(4-oxopentanoyloxy)propyl] 4-oxopentanoate
CID 87103100
bis(2,2-dimethoxyethyl) pentanedioate
CID 88691343
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate
CID 58035456
[(2S)-3-hydroxy-2-(18-methylicosanoyloxy)propyl] 18-methylicosanoate
CID 131802771
[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 22-methyltetracosanoate
CID 131802398
[(2R)-2-[(2S)-2-(1,3-dihydroxypropan-2-yloxy)-3-hydroxypropoxy]-3-hydroxypropyl] dodecanoate
CID 125121619

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate?
The IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate (CID 126663469) is [2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate.
What is the SMILES notation for [2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate?
The canonical SMILES for [2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate is CCC(CO)OC(COC(=O)CCCC(C)=O)OC(C)C.
What is the InChIKey of [2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate?
The InChIKey is MCEKYBWYWFEBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-5-13(9-16)21-15(20-11(2)3)10-19-14(18)8-6-7-12(4)17/h11,13,15-16H,5-10H2,1-4H3.
What are the key properties of [2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate?
[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate has a molecular weight of 304.38 g/mol, XLogP of 1.83, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate is sourced from PubChem (CID 126663469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).