6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate

C20H32O8 — CID 22894385

IUPAC6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate
SMILESC=C(OCOCCCCCCOC(=O)C(=C)C(C)OC(C)=O)C(C)OC(C)=O
InChIInChI=1S/C20H32O8/c1-14(15(2)27-18(5)21)20(23)25-12-10-8-7-9-11-24-13-26-16(3)17(4)28-19(6)22/h15,17H,1,3,7-13H2,2,4-6H3
InChIKeyZUMYBOYLWSYQQJ-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.05
Rot. Bonds15

About 6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate

6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate (PubChem CID 22894385) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is 6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate.

Molecular Properties

Compound Name6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate
PubChem CID22894385
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate
SMILESC=C(OCOCCCCCCOC(=O)C(=C)C(C)OC(C)=O)C(C)OC(C)=O
InChIInChI=1S/C20H32O8/c1-14(15(2)27-18(5)21)20(23)25-12-10-8-7-9-11-24-13-26-16(3)17(4)28-19(6)22/h15,17H,1,3,7-13H2,2,4-6H3
InChIKeyZUMYBOYLWSYQQJ-UHFFFAOYSA-N
XLogP3.05
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate?
The IUPAC name of 6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate (CID 22894385) is 6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate.
What is the SMILES notation for 6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate?
The canonical SMILES for 6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate is C=C(OCOCCCCCCOC(=O)C(=C)C(C)OC(C)=O)C(C)OC(C)=O.
What is the InChIKey of 6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate?
The InChIKey is ZUMYBOYLWSYQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O8/c1-14(15(2)27-18(5)21)20(23)25-12-10-8-7-9-11-24-13-26-16(3)17(4)28-19(6)22/h15,17H,1,3,7-13H2,2,4-6H3.
What are the key properties of 6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate?
6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate has a molecular weight of 400.47 g/mol, XLogP of 3.05, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetyloxybut-1-en-2-yloxymethoxy)hexyl 3-acetyloxy-2-methylidenebutanoate is sourced from PubChem (CID 22894385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).