2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate

C13H22O4 — CID 126496986

IUPAC2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate
SMILESCCCC(C)(CC)C(=O)/C=C\C(=O)OCCO
InChIInChI=1S/C13H22O4/c1-4-8-13(3,5-2)11(15)6-7-12(16)17-10-9-14/h6-7,14H,4-5,8-10H2,1-3H3/b7-6-
InChIKeyZBEHKGOUKMTACJ-SREVYHEPSA-N
MW242.31 g/mol
LogP1.86
Rot. Bonds8

About 2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate

2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate (PubChem CID 126496986) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate
PubChem CID126496986
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate
SMILESCCCC(C)(CC)C(=O)/C=C\C(=O)OCCO
InChIInChI=1S/C13H22O4/c1-4-8-13(3,5-2)11(15)6-7-12(16)17-10-9-14/h6-7,14H,4-5,8-10H2,1-3H3/b7-6-
InChIKeyZBEHKGOUKMTACJ-SREVYHEPSA-N
XLogP1.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
CID 88604721
butyl 5,5-dimethyl-4-oxohex-2-enoate
CID 76540398
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol
CID 175061979
(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
CID 59904350
1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate
CID 154097898
(2S)-2-ethyl-2-methylpentanoate
CID 86306121
propyl 3-aminoprop-2-enoate
CID 154061664
bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl] (Z)-but-2-enedioate
CID 87256441
CID 57489595
CID 57489595
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate?
The IUPAC name of 2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate (CID 126496986) is 2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate.
What is the SMILES notation for 2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate?
The canonical SMILES for 2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate is CCCC(C)(CC)C(=O)/C=C\C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate?
The InChIKey is ZBEHKGOUKMTACJ-SREVYHEPSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-8-13(3,5-2)11(15)6-7-12(16)17-10-9-14/h6-7,14H,4-5,8-10H2,1-3H3/b7-6-.
What are the key properties of 2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate?
2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (Z)-5-ethyl-5-methyl-4-oxooct-2-enoate is sourced from PubChem (CID 126496986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).