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'}

Analyze ethyl 4,4-dimethyl-3-oxohex-5-enoate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
Ethyl 2,2-dimethylhex-5-enoate
CID 14906730
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
Diethyl 2-allyl-2-(2-methylallyl)malonate
CID 251069
Agn-PC-006jpm
CID 11311696
Diethyl 2-but-3-enyl-2-prop-2-enylpropanedioate
CID 11414136
Ethyl 1-acetyl-2-ethenylcyclopropane-1-carboxylate
CID 12573424
Methyl 4,4-dimethylhex-5-enoate
CID 12589761
Diethyl (2-methylpent-4-en-2-yl)propanedioate
CID 13119652

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).