ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate

C27H38O6 — CID 58112232

IUPACethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate
SMILESC=C1CC1CC(C=O)COc1ccc(OCCCCCCCCC2(C(=O)OCC)CO2)cc1
InChIInChI=1S/C27H38O6/c1-3-30-26(29)27(20-33-27)14-8-6-4-5-7-9-15-31-24-10-12-25(13-11-24)32-19-22(18-28)17-23-16-21(23)2/h10-13,18,22-23H,2-9,14-17,19-20H2,1H3
InChIKeyWFBSLPJNPCDIGS-UHFFFAOYSA-N
MW458.60 g/mol
LogP5.29
Rot. Bonds18

About ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate

ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate (PubChem CID 58112232) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate
PubChem CID58112232
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Nameethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate
SMILESC=C1CC1CC(C=O)COc1ccc(OCCCCCCCCC2(C(=O)OCC)CO2)cc1
InChIInChI=1S/C27H38O6/c1-3-30-26(29)27(20-33-27)14-8-6-4-5-7-9-15-31-24-10-12-25(13-11-24)32-19-22(18-28)17-23-16-21(23)2/h10-13,18,22-23H,2-9,14-17,19-20H2,1H3
InChIKeyWFBSLPJNPCDIGS-UHFFFAOYSA-N
XLogP5.29
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate (CID 58112232) is ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate is C=C1CC1CC(C=O)COc1ccc(OCCCCCCCCC2(C(=O)OCC)CO2)cc1.
What is the InChIKey of ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate?
The InChIKey is WFBSLPJNPCDIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6/c1-3-30-26(29)27(20-33-27)14-8-6-4-5-7-9-15-31-24-10-12-25(13-11-24)32-19-22(18-28)17-23-16-21(23)2/h10-13,18,22-23H,2-9,14-17,19-20H2,1H3.
What are the key properties of ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate?
ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate has a molecular weight of 458.60 g/mol, XLogP of 5.29, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-[4-[2-formyl-3-(2-methylidenecyclopropyl)propoxy]phenoxy]octyl]oxirane-2-carboxylate is sourced from PubChem (CID 58112232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).