4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol

C12H24O5 — CID 177273968

IUPAC4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol
SMILESC=CCCOCC(O)COCCC(O)COC
InChIInChI=1S/C12H24O5/c1-3-4-6-16-9-12(14)10-17-7-5-11(13)8-15-2/h3,11-14H,1,4-10H2,2H3
InChIKeyHBPYJDZKHDSJPK-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.35
Rot. Bonds12

About 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol

4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol (PubChem CID 177273968) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol
PubChem CID177273968
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Name4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol
SMILESC=CCCOCC(O)COCCC(O)COC
InChIInChI=1S/C12H24O5/c1-3-4-6-16-9-12(14)10-17-7-5-11(13)8-15-2/h3,11-14H,1,4-10H2,2H3
InChIKeyHBPYJDZKHDSJPK-UHFFFAOYSA-N
XLogP0.35
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol?
The IUPAC name of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol (CID 177273968) is 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol.
What is the SMILES notation for 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol?
The canonical SMILES for 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol is C=CCCOCC(O)COCCC(O)COC.
What is the InChIKey of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol?
The InChIKey is HBPYJDZKHDSJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5/c1-3-4-6-16-9-12(14)10-17-7-5-11(13)8-15-2/h3,11-14H,1,4-10H2,2H3.
What are the key properties of 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol?
4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol has a molecular weight of 248.32 g/mol, XLogP of 0.35, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-3-enoxy-2-hydroxypropoxy)-1-methoxybutan-2-ol is sourced from PubChem (CID 177273968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).