2-hydroxyethyl 4-methyl-5-oxohept-6-enoate

C10H16O4 — CID 174647647

IUPAC2-hydroxyethyl 4-methyl-5-oxohept-6-enoate
SMILESC=CC(=O)C(C)CCC(=O)OCCO
InChIInChI=1S/C10H16O4/c1-3-9(12)8(2)4-5-10(13)14-7-6-11/h3,8,11H,1,4-7H2,2H3
InChIKeyGWEIMOOIDCWKHN-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.69
Rot. Bonds7

About 2-hydroxyethyl 4-methyl-5-oxohept-6-enoate

2-hydroxyethyl 4-methyl-5-oxohept-6-enoate (PubChem CID 174647647) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-hydroxyethyl 4-methyl-5-oxohept-6-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-methyl-5-oxohept-6-enoate
PubChem CID174647647
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-hydroxyethyl 4-methyl-5-oxohept-6-enoate
SMILESC=CC(=O)C(C)CCC(=O)OCCO
InChIInChI=1S/C10H16O4/c1-3-9(12)8(2)4-5-10(13)14-7-6-11/h3,8,11H,1,4-7H2,2H3
InChIKeyGWEIMOOIDCWKHN-UHFFFAOYSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.69
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

4-O-(2-hydroxyethyl) 1-O-prop-2-enoyl 2-methylbutanedioate
CID 174419745
3-hydroxypropyl 4-methylpentanoate
CID 87401837
1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
CID 10562250
1-O-(2-hydroxyethyl) 4-O-iodo butanedioate
CID 126722615
prop-2-enyl 3-[2-(2-hydroxyethoxy)ethoxy]propanoate
CID 174869989
prop-2-enyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate
CID 88876740
ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene
CID 87901031
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
4-methylnon-1-en-3-one
CID 24974485
bis(prop-2-enyl) (2R)-2-aminopentanedioate
CID 87603171
6-hydroxyhexyl 4-methylpentanoate
CID 87401580
2-hydroxyethyl dec-9-enoate
CID 87084822

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-methyl-5-oxohept-6-enoate?
The IUPAC name of 2-hydroxyethyl 4-methyl-5-oxohept-6-enoate (CID 174647647) is 2-hydroxyethyl 4-methyl-5-oxohept-6-enoate.
What is the SMILES notation for 2-hydroxyethyl 4-methyl-5-oxohept-6-enoate?
The canonical SMILES for 2-hydroxyethyl 4-methyl-5-oxohept-6-enoate is C=CC(=O)C(C)CCC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 4-methyl-5-oxohept-6-enoate?
The InChIKey is GWEIMOOIDCWKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-3-9(12)8(2)4-5-10(13)14-7-6-11/h3,8,11H,1,4-7H2,2H3.
What are the key properties of 2-hydroxyethyl 4-methyl-5-oxohept-6-enoate?
2-hydroxyethyl 4-methyl-5-oxohept-6-enoate has a molecular weight of 200.23 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-methyl-5-oxohept-6-enoate is sourced from PubChem (CID 174647647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).