6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate

C16H28O6 — CID 20770121

IUPAC6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate
SMILESC=C(OCOCCCCCCOC(=O)C(=C)C(C)O)C(C)O
InChIInChI=1S/C16H28O6/c1-12(13(2)17)16(19)21-10-8-6-5-7-9-20-11-22-15(4)14(3)18/h13-14,17-18H,1,4-11H2,2-3H3
InChIKeyJOODBHYLNVHSBS-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.91
Rot. Bonds13

About 6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate

6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate (PubChem CID 20770121) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate
PubChem CID20770121
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate
SMILESC=C(OCOCCCCCCOC(=O)C(=C)C(C)O)C(C)O
InChIInChI=1S/C16H28O6/c1-12(13(2)17)16(19)21-10-8-6-5-7-9-20-11-22-15(4)14(3)18/h13-14,17-18H,1,4-11H2,2-3H3
InChIKeyJOODBHYLNVHSBS-UHFFFAOYSA-N
XLogP1.91
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate?
The IUPAC name of 6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate (CID 20770121) is 6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for 6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for 6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate is C=C(OCOCCCCCCOC(=O)C(=C)C(C)O)C(C)O.
What is the InChIKey of 6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate?
The InChIKey is JOODBHYLNVHSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-12(13(2)17)16(19)21-10-8-6-5-7-9-20-11-22-15(4)14(3)18/h13-14,17-18H,1,4-11H2,2-3H3.
What are the key properties of 6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate?
6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate has a molecular weight of 316.39 g/mol, XLogP of 1.91, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxybut-1-en-2-yloxymethoxy)hexyl 3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 20770121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).