ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate

C9H14O4 — CID 74034376

IUPACethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate
SMILESCCOC(=O)C(C)(C)C(=O)C=CO
InChIInChI=1S/C9H14O4/c1-4-13-8(12)9(2,3)7(11)5-6-10/h5-6,10H,4H2,1-3H3
InChIKeyQLZGJOVOEKFMGI-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds4

About ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate

ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate (PubChem CID 74034376) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate
PubChem CID74034376
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate
SMILESCCOC(=O)C(C)(C)C(=O)C=CO
InChIInChI=1S/C9H14O4/c1-4-13-8(12)9(2,3)7(11)5-6-10/h5-6,10H,4H2,1-3H3
InChIKeyQLZGJOVOEKFMGI-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxy-2,2-dimethyl-3-oxo-pent-4-enoic acid ethyl ester
CID 23253200
ethyl (E)-2,2-diethyl-5-hydroxy-3-oxopent-4-enoate
CID 44719364
4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester
CID 11229035
2-Hydroxyethyl 2-methyl-3-oxopent-4-enoate
CID 56974286
3-Hydroxypropyl 2-methyl-3-oxopent-4-enoate
CID 56995729
3-Oxopent-4-enyl 2,2-dimethylbutanoate
CID 58803612
3-Acetyl-3-methylpyran-2,4-dione
CID 67200185
Diethyl 2-ethyl-2-prop-2-enoylpropanedioate
CID 91173426
(2,2-Dimethyl-3-oxopent-4-enoyl) 2,2-dimethyl-3-oxopent-4-enoate
CID 169221871
Ethyl 2-acetyl-2-methyl-3-oxopent-4-enoate
CID 174687253
Methyl 2,2-Dimethyl-3-oxo-4-pentenoate
CID 177815488

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate?
The IUPAC name of ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate (CID 74034376) is ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate.
What is the SMILES notation for ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate?
The canonical SMILES for ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate is CCOC(=O)C(C)(C)C(=O)C=CO.
What is the InChIKey of ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate?
The InChIKey is QLZGJOVOEKFMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-13-8(12)9(2,3)7(11)5-6-10/h5-6,10H,4H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate?
ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2,2-dimethyl-3-oxopent-4-enoate is sourced from PubChem (CID 74034376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).