ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate

C21H32O7 — CID 171060040

IUPACethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
SMILESCCOC(=O)/C=C/COCCOCCOCCOCCOCc1ccccc1
InChIInChI=1S/C21H32O7/c1-2-28-21(22)9-6-10-23-11-12-24-13-14-25-15-16-26-17-18-27-19-20-7-4-3-5-8-20/h3-9H,2,10-19H2,1H3/b9-6+
InChIKeyPRNBBBHDCKFXDT-RMKNXTFCSA-N
MW396.48 g/mol
LogP2.39
Rot. Bonds18

About ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate

ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate (PubChem CID 171060040) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
PubChem CID171060040
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Nameethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
SMILESCCOC(=O)/C=C/COCCOCCOCCOCCOCc1ccccc1
InChIInChI=1S/C21H32O7/c1-2-28-21(22)9-6-10-23-11-12-24-13-14-25-15-16-26-17-18-27-19-20-7-4-3-5-8-20/h3-9H,2,10-19H2,1H3/b9-6+
InChIKeyPRNBBBHDCKFXDT-RMKNXTFCSA-N
XLogP2.39
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate
CID 168818022
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
ethyl (E)-4-[3-[3-(phenylmethoxycarbonylamino)propoxy]propoxy]but-2-enoate
CID 167464478
ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421
ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
CID 11097751
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate
CID 131987465
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate (CID 171060040) is ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate is CCOC(=O)/C=C/COCCOCCOCCOCCOCc1ccccc1.
What is the InChIKey of ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate?
The InChIKey is PRNBBBHDCKFXDT-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H32O7/c1-2-28-21(22)9-6-10-23-11-12-24-13-14-25-15-16-26-17-18-27-19-20-7-4-3-5-8-20/h3-9H,2,10-19H2,1H3/b9-6+.
What are the key properties of ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate?
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate has a molecular weight of 396.48 g/mol, XLogP of 2.39, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate is sourced from PubChem (CID 171060040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).