2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate

C11H16O5 — CID 173185254

IUPAC2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate
SMILESCC(=CC(=O)CCCC=O)C(=O)OCCO
InChIInChI=1S/C11H16O5/c1-9(11(15)16-7-6-13)8-10(14)4-2-3-5-12/h5,8,13H,2-4,6-7H2,1H3
InChIKeyPJKQYUOSNCETPH-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.41
Rot. Bonds8

About 2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate

2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate (PubChem CID 173185254) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate
PubChem CID173185254
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate
SMILESCC(=CC(=O)CCCC=O)C(=O)OCCO
InChIInChI=1S/C11H16O5/c1-9(11(15)16-7-6-13)8-10(14)4-2-3-5-12/h5,8,13H,2-4,6-7H2,1H3
InChIKeyPJKQYUOSNCETPH-UHFFFAOYSA-N
XLogP0.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-hydroxyethyl 2-methylpent-2-enoate
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(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
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1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate
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2-hydroxyethyl 3-ethoxy-2-methylprop-2-enoate
CID 173011903
2-hydroxyethyl 12-oxododec-6-enoate
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CID 91086399
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CID 57086729
6-hydroxy-2-methyl-4-oxohex-2-enamide
CID 140528223

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate?
The IUPAC name of 2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate (CID 173185254) is 2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate?
The canonical SMILES for 2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate is CC(=CC(=O)CCCC=O)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate?
The InChIKey is PJKQYUOSNCETPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-9(11(15)16-7-6-13)8-10(14)4-2-3-5-12/h5,8,13H,2-4,6-7H2,1H3.
What are the key properties of 2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate?
2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate has a molecular weight of 228.24 g/mol, XLogP of 0.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methyl-4,8-dioxooct-2-enoate is sourced from PubChem (CID 173185254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).