1-methoxybutyl 2-hydroxy-3-methoxyhexanoate

C12H24O5 — CID 139900400

IUPAC1-methoxybutyl 2-hydroxy-3-methoxyhexanoate
SMILESCCCC(OC)OC(=O)C(O)C(CCC)OC
InChIInChI=1S/C12H24O5/c1-5-7-9(15-3)11(13)12(14)17-10(16-4)8-6-2/h9-11,13H,5-8H2,1-4H3
InChIKeyIHRVYYDEXZXAGS-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.48
Rot. Bonds9

About 1-methoxybutyl 2-hydroxy-3-methoxyhexanoate

1-methoxybutyl 2-hydroxy-3-methoxyhexanoate (PubChem CID 139900400) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-methoxybutyl 2-hydroxy-3-methoxyhexanoate.

Molecular Properties

Compound Name1-methoxybutyl 2-hydroxy-3-methoxyhexanoate
PubChem CID139900400
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Name1-methoxybutyl 2-hydroxy-3-methoxyhexanoate
SMILESCCCC(OC)OC(=O)C(O)C(CCC)OC
InChIInChI=1S/C12H24O5/c1-5-7-9(15-3)11(13)12(14)17-10(16-4)8-6-2/h9-11,13H,5-8H2,1-4H3
InChIKeyIHRVYYDEXZXAGS-UHFFFAOYSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methoxybutyl 3-sulfanylpropanoate
CID 21275999
1-methoxypentyl acetate
CID 18000534
O-(1-methoxybutyl)hydroxylamine
CID 143289201
4-methoxy-2-methylheptan-3-ol
CID 116711593
1-ethoxybutyl 2-sulfanylpentanoate
CID 18962185
1-O-(1,3-dimethoxypropyl) 3-O-propyl 2-methylpropanedioate
CID 141353559
1-ethoxybutyl ethyl carbonate
CID 87247979
1,3-dimethoxyhexan-2-ol
CID 116711716
4-methoxynonan-5-ol
CID 116711594
2-hydroxy-3-methoxypentanamide
CID 131162764
3-methoxy-2-methylhexane
CID 23384964
3-methoxyheptan-4-ol
CID 54045994

Frequently Asked Questions

What is the IUPAC name of 1-methoxybutyl 2-hydroxy-3-methoxyhexanoate?
The IUPAC name of 1-methoxybutyl 2-hydroxy-3-methoxyhexanoate (CID 139900400) is 1-methoxybutyl 2-hydroxy-3-methoxyhexanoate.
What is the SMILES notation for 1-methoxybutyl 2-hydroxy-3-methoxyhexanoate?
The canonical SMILES for 1-methoxybutyl 2-hydroxy-3-methoxyhexanoate is CCCC(OC)OC(=O)C(O)C(CCC)OC.
What is the InChIKey of 1-methoxybutyl 2-hydroxy-3-methoxyhexanoate?
The InChIKey is IHRVYYDEXZXAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5/c1-5-7-9(15-3)11(13)12(14)17-10(16-4)8-6-2/h9-11,13H,5-8H2,1-4H3.
What are the key properties of 1-methoxybutyl 2-hydroxy-3-methoxyhexanoate?
1-methoxybutyl 2-hydroxy-3-methoxyhexanoate has a molecular weight of 248.32 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutyl 2-hydroxy-3-methoxyhexanoate is sourced from PubChem (CID 139900400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).