ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate

C16H30O5 — CID 10494586

IUPACethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate
SMILESC=C(C)C(CC(OCC)OCC)C(CCO)C(=O)OCC
InChIInChI=1S/C16H30O5/c1-6-19-15(20-7-2)11-14(12(4)5)13(9-10-17)16(18)21-8-3/h13-15,17H,4,6-11H2,1-3,5H3
InChIKeyTYYNLPZKPLUXPZ-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.53
Rot. Bonds12

About ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate

ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate (PubChem CID 10494586) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate
PubChem CID10494586
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Nameethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate
SMILESC=C(C)C(CC(OCC)OCC)C(CCO)C(=O)OCC
InChIInChI=1S/C16H30O5/c1-6-19-15(20-7-2)11-14(12(4)5)13(9-10-17)16(18)21-8-3/h13-15,17H,4,6-11H2,1-3,5H3
InChIKeyTYYNLPZKPLUXPZ-UHFFFAOYSA-N
XLogP2.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5,5-diethoxy-2-methylpent-1-en-3-yl)-6-methylhept-6-enoate
CID 85354286
ethyl (2R)-2-hydroxy-3-prop-1-en-2-ylheptanoate
CID 58666215
ethyl 2-ethyl-3-hydroxy-4-methylpent-4-enoate
CID 66038588
ethyl (2S)-4,4-diethoxy-2-fluorobutanoate
CID 95970314
methyl (2S,3R)-3-prop-1-en-2-yl-2-propylhexanoate
CID 10751049
ethyl 3,5-dihydroxy-2-propylpentanoate
CID 89428861
ethyl 2-(diethoxymethyl)pentanoate
CID 24973425
diethyl (2S,3S)-2,3-bis(hydroxymethyl)butanedioate
CID 134885080
ethyl (2S)-2-hydroxy-3-methylbut-3-enoate
CID 129371875
ethyl 2-[ethoxy(hydroxy)methyl]pentanoate
CID 123662696
ethyl (2R)-2-cyano-4,4-diethoxybutanoate
CID 40640298
ethyl 2-bromo-4-hydroxybutanoate
CID 13439669

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate?
The IUPAC name of ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate (CID 10494586) is ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate.
What is the SMILES notation for ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate?
The canonical SMILES for ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate is C=C(C)C(CC(OCC)OCC)C(CCO)C(=O)OCC.
What is the InChIKey of ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate?
The InChIKey is TYYNLPZKPLUXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-6-19-15(20-7-2)11-14(12(4)5)13(9-10-17)16(18)21-8-3/h13-15,17H,4,6-11H2,1-3,5H3.
What are the key properties of ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate?
ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate has a molecular weight of 302.41 g/mol, XLogP of 2.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-diethoxyethyl)-2-(2-hydroxyethyl)-4-methylpent-4-enoate is sourced from PubChem (CID 10494586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).