ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate

C11H18O4 — CID 86626580

IUPACethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate
SMILESCCOC(=O)/C(O)=C/C(=O)CC(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-15-10(14)9(13)6-8(12)7-11(2,3)4/h6,13H,5,7H2,1-4H3/b9-6-
InChIKeyPSKRCPXJFSMTCU-TWGQIWQCSA-N
MW214.26 g/mol
LogP2.00
Rot. Bonds4

About ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate

ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate (PubChem CID 86626580) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate
PubChem CID86626580
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate
SMILESCCOC(=O)/C(O)=C/C(=O)CC(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-15-10(14)9(13)6-8(12)7-11(2,3)4/h6,13H,5,7H2,1-4H3/b9-6-
InChIKeyPSKRCPXJFSMTCU-TWGQIWQCSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate?
The IUPAC name of ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate (CID 86626580) is ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate.
What is the SMILES notation for ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate?
The canonical SMILES for ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate is CCOC(=O)/C(O)=C/C(=O)CC(C)(C)C.
What is the InChIKey of ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate?
The InChIKey is PSKRCPXJFSMTCU-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-15-10(14)9(13)6-8(12)7-11(2,3)4/h6,13H,5,7H2,1-4H3/b9-6-.
What are the key properties of ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate?
ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate is sourced from PubChem (CID 86626580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).