(4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate

C21H30O5 — CID 146556905

IUPAC(4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
SMILESCCCCOCCC(C)(C)OC(=O)c1ccc(/C=C/C(=O)OCC)cc1
InChIInChI=1S/C21H30O5/c1-5-7-15-24-16-14-21(3,4)26-20(23)18-11-8-17(9-12-18)10-13-19(22)25-6-2/h8-13H,5-7,14-16H2,1-4H3/b13-10+
InChIKeyHMQSUHBYVUYWOL-JLHYYAGUSA-N
MW362.47 g/mol
LogP4.41
Rot. Bonds11

About (4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate

(4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate (PubChem CID 146556905) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name(4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
PubChem CID146556905
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
SMILESCCCCOCCC(C)(C)OC(=O)c1ccc(/C=C/C(=O)OCC)cc1
InChIInChI=1S/C21H30O5/c1-5-7-15-24-16-14-21(3,4)26-20(23)18-11-8-17(9-12-18)10-13-19(22)25-6-2/h8-13H,5-7,14-16H2,1-4H3/b13-10+
InChIKeyHMQSUHBYVUYWOL-JLHYYAGUSA-N
XLogP4.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate
CID 56950889
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
2-butoxyethyl (E)-3-[4-(2-oxopropyl)phenyl]prop-2-enoate
CID 163464588
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoate
CID 130286891
[4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate
CID 76574843

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate?
The IUPAC name of (4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate (CID 146556905) is (4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for (4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for (4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate is CCCCOCCC(C)(C)OC(=O)c1ccc(/C=C/C(=O)OCC)cc1.
What is the InChIKey of (4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate?
The InChIKey is HMQSUHBYVUYWOL-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H30O5/c1-5-7-15-24-16-14-21(3,4)26-20(23)18-11-8-17(9-12-18)10-13-19(22)25-6-2/h8-13H,5-7,14-16H2,1-4H3/b13-10+.
What are the key properties of (4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate?
(4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate has a molecular weight of 362.47 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2-methylbutan-2-yl) 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 146556905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).