2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate

C35H58O8 — CID 58048865

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCCCCC1CCC(CC)C(CCC)C1CCC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C35H58O8/c1-7-15-30-28(8-2)18-19-29(31(30)20-21-33(37)41-23-25-43-35(39)27(5)6)16-13-11-9-10-12-14-17-32(36)40-22-24-42-34(38)26(3)4/h28-31H,3,5,7-25H2,1-2,4,6H3
InChIKeyOOXPKTHPBXYXHS-UHFFFAOYSA-N
MW606.84 g/mol
LogP7.68
Rot. Bonds23

About 2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate

2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate (PubChem CID 58048865) has the molecular formula C35H58O8 and a molecular weight of 606.84 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate
PubChem CID58048865
Molecular FormulaC35H58O8
Molecular Weight606.84 g/mol
Exact Mass606.41
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCCCCCCCC1CCC(CC)C(CCC)C1CCC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C35H58O8/c1-7-15-30-28(8-2)18-19-29(31(30)20-21-33(37)41-23-25-43-35(39)27(5)6)16-13-11-9-10-12-14-17-32(36)40-22-24-42-34(38)26(3)4/h28-31H,3,5,7-25H2,1-2,4,6H3
InChIKeyOOXPKTHPBXYXHS-UHFFFAOYSA-N
XLogP7.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 57.68
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 2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate (CID 58048865) is 2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate is C=C(C)C(=O)OCCOC(=O)CCCCCCCCC1CCC(CC)C(CCC)C1CCC(=O)OCCOC(=O)C(=C)C.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate?
The InChIKey is OOXPKTHPBXYXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O8/c1-7-15-30-28(8-2)18-19-29(31(30)20-21-33(37)41-23-25-43-35(39)27(5)6)16-13-11-9-10-12-14-17-32(36)40-22-24-42-34(38)26(3)4/h28-31H,3,5,7-25H2,1-2,4,6H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate?
2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate has a molecular weight of 606.84 g/mol, XLogP of 7.68, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 9-[4-ethyl-2-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-3-propylcyclohexyl]nonanoate is sourced from PubChem (CID 58048865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).