1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate

C32H56O8 — CID 54556370

IUPAC1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCCCCCCCOC(=O)C(C)(C)CCC(C)(CC)C(=O)OCCC
InChIInChI=1S/C32H56O8/c1-8-22-39-30(36)32(7,9-2)21-20-31(5,6)29(35)40-23-18-16-14-12-10-11-13-15-17-19-27(33)37-24-25-38-28(34)26(3)4/h3,8-25H2,1-2,4-7H3
InChIKeyZNLIUKSGMLSXEQ-UHFFFAOYSA-N
MW568.79 g/mol
LogP7.27
Rot. Bonds24

About 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate

1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate (PubChem CID 54556370) has the molecular formula C32H56O8 and a molecular weight of 568.79 g/mol. Its IUPAC name is 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate.

Molecular Properties

Compound Name1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate
PubChem CID54556370
Molecular FormulaC32H56O8
Molecular Weight568.79 g/mol
Exact Mass568.40
IUPAC Name1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCCCCCCCOC(=O)C(C)(C)CCC(C)(CC)C(=O)OCCC
InChIInChI=1S/C32H56O8/c1-8-22-39-30(36)32(7,9-2)21-20-31(5,6)29(35)40-23-18-16-14-12-10-11-13-15-17-19-27(33)37-24-25-38-28(34)26(3)4/h3,8-25H2,1-2,4-7H3
InChIKeyZNLIUKSGMLSXEQ-UHFFFAOYSA-N
XLogP7.27
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.79
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate?
The IUPAC name of 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate (CID 54556370) is 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate.
What is the SMILES notation for 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate?
The canonical SMILES for 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate is C=C(C)C(=O)OCCOC(=O)CCCCCCCCCCCOC(=O)C(C)(C)CCC(C)(CC)C(=O)OCCC.
What is the InChIKey of 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate?
The InChIKey is ZNLIUKSGMLSXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O8/c1-8-22-39-30(36)32(7,9-2)21-20-31(5,6)29(35)40-23-18-16-14-12-10-11-13-15-17-19-27(33)37-24-25-38-28(34)26(3)4/h3,8-25H2,1-2,4-7H3.
What are the key properties of 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate?
1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate has a molecular weight of 568.79 g/mol, XLogP of 7.27, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 6-O-propyl 5-ethyl-2,2,5-trimethylhexanedioate is sourced from PubChem (CID 54556370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).