3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid

C14H24O7 — CID 154106907

IUPAC3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCC(CCC(C)O)OCC(C)O
InChIInChI=1S/C14H24O7/c1-9(6-13(17)18)14(19)21-8-12(5-4-10(2)15)20-7-11(3)16/h10-12,15-16H,1,4-8H2,2-3H3,(H,17,18)
InChIKeyHFRKYQZTJKEJAQ-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.49
Rot. Bonds11

About 3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid

3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid (PubChem CID 154106907) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid
PubChem CID154106907
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCC(CCC(C)O)OCC(C)O
InChIInChI=1S/C14H24O7/c1-9(6-13(17)18)14(19)21-8-12(5-4-10(2)15)20-7-11(3)16/h10-12,15-16H,1,4-8H2,2-3H3,(H,17,18)
InChIKeyHFRKYQZTJKEJAQ-UHFFFAOYSA-N
XLogP0.49
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid
CID 22167122
6-[5,5-dihydroxy-2-(2-hydroxypropoxy)pentoxy]-6-oxohexanoic acid
CID 87104958
2-hydroxypropyl 2-(hydroxymethyl)prop-2-enoate
CID 87776610
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703
methyl 5-acetyloxy-4-(2-hydroxypropoxy)pentanoate
CID 57263356
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
3-methoxycarbonylbut-3-enoic acid
CID 4613903
3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
CID 54539323
3-(2-hydroxypropoxy)-3-oxopropanoic acid
CID 58952816
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
3-(2-hydroxypropoxycarbonyl)but-3-enyl-trimethylazanium
CID 174742352

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid?
The IUPAC name of 3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid (CID 154106907) is 3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid.
What is the SMILES notation for 3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid?
The canonical SMILES for 3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OCC(CCC(C)O)OCC(C)O.
What is the InChIKey of 3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid?
The InChIKey is HFRKYQZTJKEJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O7/c1-9(6-13(17)18)14(19)21-8-12(5-4-10(2)15)20-7-11(3)16/h10-12,15-16H,1,4-8H2,2-3H3,(H,17,18).
What are the key properties of 3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid?
3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid has a molecular weight of 304.34 g/mol, XLogP of 0.49, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxy-2-(2-hydroxypropoxy)hexoxy]carbonylbut-3-enoic acid is sourced from PubChem (CID 154106907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).