4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol

C13H28O7 — CID 177262204

IUPAC4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol
SMILESCOCC(O)CCOCC(O)COCCC(O)COC
InChIInChI=1S/C13H28O7/c1-17-7-11(14)3-5-19-9-13(16)10-20-6-4-12(15)8-18-2/h11-16H,3-10H2,1-2H3
InChIKeyKFRGKJKPUFLYCP-UHFFFAOYSA-N
MW296.36 g/mol
LogP-0.82
Rot. Bonds14

About 4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol

4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol (PubChem CID 177262204) has the molecular formula C13H28O7 and a molecular weight of 296.36 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol
PubChem CID177262204
Molecular FormulaC13H28O7
Molecular Weight296.36 g/mol
Exact Mass296.18
IUPAC Name4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol
SMILESCOCC(O)CCOCC(O)COCCC(O)COC
InChIInChI=1S/C13H28O7/c1-17-7-11(14)3-5-19-9-13(16)10-20-6-4-12(15)8-18-2/h11-16H,3-10H2,1-2H3
InChIKeyKFRGKJKPUFLYCP-UHFFFAOYSA-N
XLogP-0.82
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 177262276
CID 177262276
4-[2-(3-hydroxy-4-methoxybutoxy)ethoxy]-1-methoxybutan-2-ol
CID 177262211
4-[8-(3-hydroxy-4-methoxybutoxy)octoxy]-1-methoxybutan-2-ol
CID 177262274
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
1-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-methoxypropan-2-ol
CID 88655335
3-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]propanenitrile
CID 177118275
1-methoxy-3-[3-(2-methoxyethoxy)propoxy]propan-2-ol
CID 107508453
1-(2-methoxyethoxy)heptane-2,5-diol
CID 106992811
1-(2-butoxyethoxy)-4-[4-(2-butoxyethoxy)-3-hydroxybutoxy]butan-2-ol
CID 91607283
1-methoxy-5-propoxypentan-2-ol
CID 106455960
1-(4,4-dimethylpentoxy)-4-methoxybutan-2-ol
CID 161370706
(2R,5S)-6-methoxyhexane-1,2,5-triol
CID 130342864

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol?
The IUPAC name of 4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol (CID 177262204) is 4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol is COCC(O)CCOCC(O)COCCC(O)COC.
What is the InChIKey of 4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol?
The InChIKey is KFRGKJKPUFLYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O7/c1-17-7-11(14)3-5-19-9-13(16)10-20-6-4-12(15)8-18-2/h11-16H,3-10H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol?
4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol has a molecular weight of 296.36 g/mol, XLogP of -0.82, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(3-hydroxy-4-methoxybutoxy)propoxy]-1-methoxybutan-2-ol is sourced from PubChem (CID 177262204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).