2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate

C32H50O9 — CID 89190938

IUPAC2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=C)OCCCCC(COCCCC(=O)C(=C)C)(COCCOC(=O)C(=C)C)COCCOC(=O)C(=C)C
InChIInChI=1S/C32H50O9/c1-24(2)28(9)39-16-11-10-14-32(21-36-15-12-13-29(33)25(3)4,22-37-17-19-40-30(34)26(5)6)23-38-18-20-41-31(35)27(7)8/h1,3,5,7,9-23H2,2,4,6,8H3
InChIKeyMOCQYNXSKDBRIY-UHFFFAOYSA-N
MW578.74 g/mol
LogP5.46
Rot. Bonds26

About 2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate

2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate (PubChem CID 89190938) has the molecular formula C32H50O9 and a molecular weight of 578.74 g/mol. Its IUPAC name is 2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate
PubChem CID89190938
Molecular FormulaC32H50O9
Molecular Weight578.74 g/mol
Exact Mass578.35
IUPAC Name2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=C)OCCCCC(COCCCC(=O)C(=C)C)(COCCOC(=O)C(=C)C)COCCOC(=O)C(=C)C
InChIInChI=1S/C32H50O9/c1-24(2)28(9)39-16-11-10-14-32(21-36-15-12-13-29(33)25(3)4,22-37-17-19-40-30(34)26(5)6)23-38-18-20-41-31(35)27(7)8/h1,3,5,7,9-23H2,2,4,6,8H3
InChIKeyMOCQYNXSKDBRIY-UHFFFAOYSA-N
XLogP5.46
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate (CID 89190938) is 2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=C)OCCCCC(COCCCC(=O)C(=C)C)(COCCOC(=O)C(=C)C)COCCOC(=O)C(=C)C.
What is the InChIKey of 2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is MOCQYNXSKDBRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O9/c1-24(2)28(9)39-16-11-10-14-32(21-36-15-12-13-29(33)25(3)4,22-37-17-19-40-30(34)26(5)6)23-38-18-20-41-31(35)27(7)8/h1,3,5,7,9-23H2,2,4,6,8H3.
What are the key properties of 2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate?
2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 578.74 g/mol, XLogP of 5.46, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylbuta-1,3-dien-2-yloxy)-2-[(5-methyl-4-oxohex-5-enoxy)methyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]hexoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89190938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).