ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate

C12H18O3 — CID 162413995

IUPACethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate
SMILESC=CC(=C)C(CC)(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H18O3/c1-6-9(4)12(7-2,10(5)13)11(14)15-8-3/h6H,1,4,7-8H2,2-3,5H3
InChIKeyHJNGPKQRVDUXPW-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.28
Rot. Bonds6

About ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate

ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate (PubChem CID 162413995) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate.

Molecular Properties

Compound Nameethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate
PubChem CID162413995
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate
SMILESC=CC(=C)C(CC)(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H18O3/c1-6-9(4)12(7-2,10(5)13)11(14)15-8-3/h6H,1,4,7-8H2,2-3,5H3
InChIKeyHJNGPKQRVDUXPW-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-allylacetoacetate
CID 95448
Diethyl diallylmalonate
CID 76664
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
Ethyl 1-acetylcyclopent-3-ene-1-carboxylate
CID 268174
4-Hexenoic acid, 2-acetyl-2,5-dimethyl-, ethyl ester
CID 539291
4,8-Decadienoic acid, 2-acetyl-2,5,9-trimethyl-, ethyl ester, (E)-
CID 5363125
(E)-4-Hexenoic acid, 2-acetyl-2-(2-buten-1-yl)-, ethyl ester
CID 5363816
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217
4-Heptenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363071
4-Hexenoic acid, 2-acetyl-2-methyl-, ethyl ester, (E)-
CID 5363859
2-Allyl-2-ethylmalonic acid diethyl ester
CID 297236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate?
The IUPAC name of ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate (CID 162413995) is ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate.
What is the SMILES notation for ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate?
The canonical SMILES for ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate is C=CC(=C)C(CC)(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate?
The InChIKey is HJNGPKQRVDUXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-6-9(4)12(7-2,10(5)13)11(14)15-8-3/h6H,1,4,7-8H2,2-3,5H3.
What are the key properties of ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate?
ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-2-ethyl-3-methylidenepent-4-enoate is sourced from PubChem (CID 162413995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).