2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate

C24H39NO8 — CID 58059982

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(C)(C)CC(C)CCNC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C24H39NO8/c1-17(2)21(27)31-13-12-30-20(26)8-10-24(6,7)16-19(5)9-11-25-23(29)33-15-14-32-22(28)18(3)4/h19H,1,3,8-16H2,2,4-7H3,(H,25,29)
InChIKeyBSPMPOIVJYILGU-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.72
Rot. Bonds16

About 2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate

2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate (PubChem CID 58059982) has the molecular formula C24H39NO8 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate
PubChem CID58059982
Molecular FormulaC24H39NO8
Molecular Weight469.58 g/mol
Exact Mass469.27
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(C)(C)CC(C)CCNC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C24H39NO8/c1-17(2)21(27)31-13-12-30-20(26)8-10-24(6,7)16-19(5)9-11-25-23(29)33-15-14-32-22(28)18(3)4/h19H,1,3,8-16H2,2,4-7H3,(H,25,29)
InChIKeyBSPMPOIVJYILGU-UHFFFAOYSA-N
XLogP3.72
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.72
H-Bond Donors ≤ 51
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 2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate (CID 58059982) is 2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate is C=C(C)C(=O)OCCOC(=O)CCC(C)(C)CC(C)CCNC(=O)OCCOC(=O)C(=C)C.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate?
The InChIKey is BSPMPOIVJYILGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO8/c1-17(2)21(27)31-13-12-30-20(26)8-10-24(6,7)16-19(5)9-11-25-23(29)33-15-14-32-22(28)18(3)4/h19H,1,3,8-16H2,2,4-7H3,(H,25,29).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate has a molecular weight of 469.58 g/mol, XLogP of 3.72, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4,4,6-trimethyl-8-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]octanoate is sourced from PubChem (CID 58059982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).