ethyl 4,4-dimethyl-3-oxohex-5-enoate

C10H16O3 — CID 10702632

IUPACethyl 4,4-dimethyl-3-oxohex-5-enoate
SMILESC=CC(C)(C)C(=O)CC(=O)OCC
InChIInChI=1S/C10H16O3/c1-5-10(3,4)8(11)7-9(12)13-6-2/h5H,1,6-7H2,2-4H3
InChIKeyHPFGMNPZLRHTIP-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds5

About ethyl 4,4-dimethyl-3-oxohex-5-enoate

ethyl 4,4-dimethyl-3-oxohex-5-enoate (PubChem CID 10702632) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 4,4-dimethyl-3-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl 4,4-dimethyl-3-oxohex-5-enoate
PubChem CID10702632
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 4,4-dimethyl-3-oxohex-5-enoate
SMILESC=CC(C)(C)C(=O)CC(=O)OCC
InChIInChI=1S/C10H16O3/c1-5-10(3,4)8(11)7-9(12)13-6-2/h5H,1,6-7H2,2-4H3
InChIKeyHPFGMNPZLRHTIP-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-dimethyl-3-oxohex-5-enoate?
The IUPAC name of ethyl 4,4-dimethyl-3-oxohex-5-enoate (CID 10702632) is ethyl 4,4-dimethyl-3-oxohex-5-enoate.
What is the SMILES notation for ethyl 4,4-dimethyl-3-oxohex-5-enoate?
The canonical SMILES for ethyl 4,4-dimethyl-3-oxohex-5-enoate is C=CC(C)(C)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4,4-dimethyl-3-oxohex-5-enoate?
The InChIKey is HPFGMNPZLRHTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-10(3,4)8(11)7-9(12)13-6-2/h5H,1,6-7H2,2-4H3.
What are the key properties of ethyl 4,4-dimethyl-3-oxohex-5-enoate?
ethyl 4,4-dimethyl-3-oxohex-5-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-dimethyl-3-oxohex-5-enoate is sourced from PubChem (CID 10702632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).