but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate

C22H32O7 — CID 142724537

IUPACbut-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
SMILESC=CCCOC(=O)/C=C/[C@@H](OCOCCOC)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C22H32O7/c1-5-6-13-27-22(23)12-11-21(29-17-26-15-14-24-3)18(2)28-16-19-7-9-20(25-4)10-8-19/h5,7-12,18,21H,1,6,13-17H2,2-4H3/b12-11+/t18-,21+/m0/s1
InChIKeyOTWGVNBIKISQHX-CHEXVVPLSA-N
MW408.49 g/mol
LogP3.28
Rot. Bonds16

About but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate

but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate (PubChem CID 142724537) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate.

Molecular Properties

Compound Namebut-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
PubChem CID142724537
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Namebut-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
SMILESC=CCCOC(=O)/C=C/[C@@H](OCOCCOC)[C@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C22H32O7/c1-5-6-13-27-22(23)12-11-21(29-17-26-15-14-24-3)18(2)28-16-19-7-9-20(25-4)10-8-19/h5,7-12,18,21H,1,6,13-17H2,2-4H3/b12-11+/t18-,21+/m0/s1
InChIKeyOTWGVNBIKISQHX-CHEXVVPLSA-N
XLogP3.28
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E,2S)-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(2-methoxyethoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11204908
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
[(2S,3S)-2-[(4-methoxyphenyl)methoxy]hex-5-en-3-yl] (2S)-2-methylhept-6-enoate
CID 10893760
[(E,2S,3R)-3-[(4-methoxyphenyl)methoxy]-6-[2-(4-methylphenyl)sulfonylethoxy]-6-oxohex-4-en-2-yl] (E,4R,5S)-5-[(3S)-3-(methoxymethoxy)butanoyl]oxy-4-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 13006230
(Z,2S)-2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
CID 121458348
2-[(4-methoxyphenyl)methoxy]hex-4-en-3-one
CID 78069334
[(2R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-en-2-yl] (4R,5R)-4-(2-methoxyethoxymethoxy)-5-prop-2-enoyloxyhexanoate
CID 102300465
propan-2-yl (2S)-2-[(4-methoxyphenyl)methoxy]propanoate
CID 141491206
methyl (2E,4R,5R)-5-hydroxy-4-(2-methoxyethoxymethoxy)hepta-2,6-dienoate
CID 25180401
4-O-[(4-methoxyphenyl)methyl] 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91715760
ethyl (E,4R,5R)-5-[(4-methoxyphenyl)methoxy]-4-methyl-8-oxooct-2-enoate
CID 87287062
(3S,4S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 11471994

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate?
The IUPAC name of but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate (CID 142724537) is but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate.
What is the SMILES notation for but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate?
The canonical SMILES for but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate is C=CCCOC(=O)/C=C/[C@@H](OCOCCOC)[C@H](C)OCc1ccc(OC)cc1.
What is the InChIKey of but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate?
The InChIKey is OTWGVNBIKISQHX-CHEXVVPLSA-N. The full InChI is InChI=1S/C22H32O7/c1-5-6-13-27-22(23)12-11-21(29-17-26-15-14-24-3)18(2)28-16-19-7-9-20(25-4)10-8-19/h5,7-12,18,21H,1,6,13-17H2,2-4H3/b12-11+/t18-,21+/m0/s1.
What are the key properties of but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate?
but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate has a molecular weight of 408.49 g/mol, XLogP of 3.28, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (E,4R,5S)-4-(2-methoxyethoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-2-enoate is sourced from PubChem (CID 142724537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).