2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate

C18H22O6 — CID 86743960

IUPAC2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate
SMILESCOCCOCCOC(=O)C#CC(O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H22O6/c1-21-11-12-23-13-14-24-18(20)10-7-16(19)6-3-15-4-8-17(22-2)9-5-15/h3-6,8-9,16,19H,11-14H2,1-2H3/b6-3+
InChIKeyVMLBYNCBJGRTOW-ZZXKWVIFSA-N
MW334.37 g/mol
LogP1.28
Rot. Bonds9

About 2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate

2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate (PubChem CID 86743960) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate
PubChem CID86743960
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate
SMILESCOCCOCCOC(=O)C#CC(O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C18H22O6/c1-21-11-12-23-13-14-24-18(20)10-7-16(19)6-3-15-4-8-17(22-2)9-5-15/h3-6,8-9,16,19H,11-14H2,1-2H3/b6-3+
InChIKeyVMLBYNCBJGRTOW-ZZXKWVIFSA-N
XLogP1.28
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid
CID 23051861
(E)-3-(4-methoxyphenyl)prop-2-ene-1,1-diol
CID 88979121
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride
CID 175804614
(E)-2-amino-4-(4-methoxyphenyl)but-3-enoic acid
CID 105460059
methyl (E)-4-(4-methoxyphenyl)-2-methylbut-3-enoate
CID 139242095
(E,2S)-1-chloro-4-(4-methoxyphenyl)but-3-en-2-ol
CID 102199471
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130305051
ethyl 4-hydroxy-4-(4-methoxyphenyl)but-2-ynoate
CID 11149002
1-(2-methoxyethoxy)-4-(3-methylbut-1-enyl)benzene
CID 76670582
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
1-(4-methoxyphenyl)hexa-1,5-dien-3-ol
CID 53401972

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate (CID 86743960) is 2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate is COCCOCCOC(=O)C#CC(O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate?
The InChIKey is VMLBYNCBJGRTOW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H22O6/c1-21-11-12-23-13-14-24-18(20)10-7-16(19)6-3-15-4-8-17(22-2)9-5-15/h3-6,8-9,16,19H,11-14H2,1-2H3/b6-3+.
What are the key properties of 2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate?
2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate has a molecular weight of 334.37 g/mol, XLogP of 1.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl (E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoate is sourced from PubChem (CID 86743960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).