4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate

C26H34O7 — CID 102262678

IUPAC4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate
SMILESC=CCOC(=O)C(C(=O)OCC=C)[C@H](/C=C/C(=O)OCC)CCCCOCc1ccccc1
InChIInChI=1S/C26H34O7/c1-4-17-32-25(28)24(26(29)33-18-5-2)22(15-16-23(27)31-6-3)14-10-11-19-30-20-21-12-8-7-9-13-21/h4-5,7-9,12-13,15-16,22,24H,1-2,6,10-11,14,17-20H2,3H3/b16-15+/t22-/m0/s1
InChIKeyNEXVGPLCDPDNHE-BQXQKYNTSA-N
MW458.55 g/mol
LogP4.18
Rot. Bonds17

About 4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate

4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate (PubChem CID 102262678) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is 4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate.

Molecular Properties

Compound Name4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate
PubChem CID102262678
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate
SMILESC=CCOC(=O)C(C(=O)OCC=C)[C@H](/C=C/C(=O)OCC)CCCCOCc1ccccc1
InChIInChI=1S/C26H34O7/c1-4-17-32-25(28)24(26(29)33-18-5-2)22(15-16-23(27)31-6-3)14-10-11-19-30-20-21-12-8-7-9-13-21/h4-5,7-9,12-13,15-16,22,24H,1-2,6,10-11,14,17-20H2,3H3/b16-15+/t22-/m0/s1
InChIKeyNEXVGPLCDPDNHE-BQXQKYNTSA-N
XLogP4.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S,5R)-5-hydroxy-4-methyl-7-phenylmethoxyhept-2-enoate
CID 101420262
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
diethyl 2-[(2R)-6-phenylmethoxy-2-prop-2-enylhexyl]propanedioate
CID 10475514
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
CID 11097751
ethyl (E,4S)-4-methyl-6-(phenylmethoxymethoxy)hex-2-enoate
CID 10957295
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
ethyl 3-[2,2-bis[(3-ethoxy-3-oxoprop-1-enoxy)methyl]-3-(4-phenylmethoxybutoxy)propoxy]prop-2-enoate
CID 131987465
ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
ethyl (E,4S,5S,6S,7R,8R)-5,7-dihydroxy-4,6,8-trimethyl-9-phenylmethoxynon-2-enoate
CID 11132255

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate?
The IUPAC name of 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) is 4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate.
What is the SMILES notation for 4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate?
The canonical SMILES for 4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate is C=CCOC(=O)C(C(=O)OCC=C)[C@H](/C=C/C(=O)OCC)CCCCOCc1ccccc1.
What is the InChIKey of 4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate?
The InChIKey is NEXVGPLCDPDNHE-BQXQKYNTSA-N. The full InChI is InChI=1S/C26H34O7/c1-4-17-32-25(28)24(26(29)33-18-5-2)22(15-16-23(27)31-6-3)14-10-11-19-30-20-21-12-8-7-9-13-21/h4-5,7-9,12-13,15-16,22,24H,1-2,6,10-11,14,17-20H2,3H3/b16-15+/t22-/m0/s1.
What are the key properties of 4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate?
4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate has a molecular weight of 458.55 g/mol, XLogP of 4.18, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O,1-O-bis(prop-2-enyl) (E,2S)-2-(4-phenylmethoxybutyl)but-3-ene-1,1,4-tricarboxylate is sourced from PubChem (CID 102262678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).