ethyl 2,4,4-trimethyl-3-oxohex-5-enoate

C11H18O3 — CID 102072988

IUPACethyl 2,4,4-trimethyl-3-oxohex-5-enoate
SMILESC=CC(C)(C)C(=O)C(C)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-6-11(4,5)9(12)8(3)10(13)14-7-2/h6,8H,1,7H2,2-5H3
InChIKeyYUGJNZWMOGCKSI-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.97
Rot. Bonds5

About ethyl 2,4,4-trimethyl-3-oxohex-5-enoate

ethyl 2,4,4-trimethyl-3-oxohex-5-enoate (PubChem CID 102072988) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 2,4,4-trimethyl-3-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl 2,4,4-trimethyl-3-oxohex-5-enoate
PubChem CID102072988
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 2,4,4-trimethyl-3-oxohex-5-enoate
SMILESC=CC(C)(C)C(=O)C(C)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-6-11(4,5)9(12)8(3)10(13)14-7-2/h6,8H,1,7H2,2-5H3
InChIKeyYUGJNZWMOGCKSI-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.97
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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Related Compounds

Diethyl 2-vinylcyclopropane-1,1-dicarboxylate
CID 111025
Diethyl 2-(3-butenyl)malonate
CID 594682
Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
diethyl (2R)-2-ethenylcyclopropane-1,1-dicarboxylate
CID 640069
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
Ethyl 2-acetyl-3-methylpent-4-enoate
CID 13863387
Ethyl 2,2-dimethylhex-5-enoate
CID 14906730
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,4-trimethyl-3-oxohex-5-enoate?
The IUPAC name of ethyl 2,4,4-trimethyl-3-oxohex-5-enoate (CID 102072988) is ethyl 2,4,4-trimethyl-3-oxohex-5-enoate.
What is the SMILES notation for ethyl 2,4,4-trimethyl-3-oxohex-5-enoate?
The canonical SMILES for ethyl 2,4,4-trimethyl-3-oxohex-5-enoate is C=CC(C)(C)C(=O)C(C)C(=O)OCC.
What is the InChIKey of ethyl 2,4,4-trimethyl-3-oxohex-5-enoate?
The InChIKey is YUGJNZWMOGCKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-6-11(4,5)9(12)8(3)10(13)14-7-2/h6,8H,1,7H2,2-5H3.
What are the key properties of ethyl 2,4,4-trimethyl-3-oxohex-5-enoate?
ethyl 2,4,4-trimethyl-3-oxohex-5-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,4-trimethyl-3-oxohex-5-enoate is sourced from PubChem (CID 102072988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).