1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate

C31H54O8 — CID 54273036

IUPAC1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCC
InChIInChI=1S/C31H54O8/c1-8-20-38-29(35)31(7,9-2)24-30(5,6)28(34)39-21-18-16-14-12-10-11-13-15-17-19-26(32)36-22-23-37-27(33)25(3)4/h3,8-24H2,1-2,4-7H3
InChIKeyRLMSDVNYUPDCKF-UHFFFAOYSA-N
MW554.77 g/mol
LogP6.88
Rot. Bonds23

About 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 54273036) has the molecular formula C31H54O8 and a molecular weight of 554.77 g/mol. Its IUPAC name is 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID54273036
Molecular FormulaC31H54O8
Molecular Weight554.77 g/mol
Exact Mass554.38
IUPAC Name1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCC
InChIInChI=1S/C31H54O8/c1-8-20-38-29(35)31(7,9-2)24-30(5,6)28(34)39-21-18-16-14-12-10-11-13-15-17-19-26(32)36-22-23-37-27(33)25(3)4/h3,8-24H2,1-2,4-7H3
InChIKeyRLMSDVNYUPDCKF-UHFFFAOYSA-N
XLogP6.88
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.77
LogP ≤ 56.88
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'}

Analyze 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate (CID 54273036) is 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate is C=C(C)C(=O)OCCOC(=O)CCCCCCCCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCC.
What is the InChIKey of 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is RLMSDVNYUPDCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O8/c1-8-20-38-29(35)31(7,9-2)24-30(5,6)28(34)39-21-18-16-14-12-10-11-13-15-17-19-26(32)36-22-23-37-27(33)25(3)4/h3,8-24H2,1-2,4-7H3.
What are the key properties of 1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[12-[2-(2-methylprop-2-enoyloxy)ethoxy]-12-oxododecyl] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 554.77 g/mol, XLogP of 6.88, 23 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] 5-O-propyl 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 54273036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).