ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate

C31H44O11 — CID 131987465

IUPACethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate
SMILESCCOC(=O)C=COCC(COC=CC(=O)OCC)(COC=CC(=O)OCC)COCCCCOCc1ccccc1
InChIInChI=1S/C31H44O11/c1-4-40-28(32)14-19-37-24-31(25-38-20-15-29(33)41-5-2,26-39-21-16-30(34)42-6-3)23-36-18-11-10-17-35-22-27-12-8-7-9-13-27/h7-9,12-16,19-21H,4-6,10-11,17-18,22-26H2,1-3H3
InChIKeyDHTURMIUOQWFFN-UHFFFAOYSA-N
MW592.68 g/mol
LogP4.27
Rot. Bonds24

About ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate

ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate (PubChem CID 131987465) has the molecular formula C31H44O11 and a molecular weight of 592.68 g/mol. Its IUPAC name is ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate
PubChem CID131987465
Molecular FormulaC31H44O11
Molecular Weight592.68 g/mol
Exact Mass592.29
IUPAC Nameethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate
SMILESCCOC(=O)C=COCC(COC=CC(=O)OCC)(COC=CC(=O)OCC)COCCCCOCc1ccccc1
InChIInChI=1S/C31H44O11/c1-4-40-28(32)14-19-37-24-31(25-38-20-15-29(33)41-5-2,26-39-21-16-30(34)42-6-3)23-36-18-11-10-17-35-22-27-12-8-7-9-13-27/h7-9,12-16,19-21H,4-6,10-11,17-18,22-26H2,1-3H3
InChIKeyDHTURMIUOQWFFN-UHFFFAOYSA-N
XLogP4.27
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
CID 11097751
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
ethyl (2E,4E)-4-methyl-10-phenylmethoxydeca-2,4-dienoate
CID 102080513
2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421
ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate
CID 102262678
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate?
The IUPAC name of ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate (CID 131987465) is ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate?
The canonical SMILES for ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate is CCOC(=O)C=COCC(COC=CC(=O)OCC)(COC=CC(=O)OCC)COCCCCOCc1ccccc1.
What is the InChIKey of ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate?
The InChIKey is DHTURMIUOQWFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O11/c1-4-40-28(32)14-19-37-24-31(25-38-20-15-29(33)41-5-2,26-39-21-16-30(34)42-6-3)23-36-18-11-10-17-35-22-27-12-8-7-9-13-27/h7-9,12-16,19-21H,4-6,10-11,17-18,22-26H2,1-3H3.
What are the key properties of ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate?
ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate has a molecular weight of 592.68 g/mol, XLogP of 4.27, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate is sourced from PubChem (CID 131987465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).