ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate

C9H14O3 — CID 53392007

IUPACethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)C=O
InChIInChI=1S/C9H14O3/c1-4-12-9(11)8(3)5-7(2)6-10/h5-7H,4H2,1-3H3/b8-5+/t7-/m0/s1
InChIKeyCANKOGNQRMJINM-QAZRXNLGSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds4

About ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate

ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate (PubChem CID 53392007) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
PubChem CID53392007
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C)C=O
InChIInChI=1S/C9H14O3/c1-4-12-9(11)8(3)5-7(2)6-10/h5-7H,4H2,1-3H3/b8-5+/t7-/m0/s1
InChIKeyCANKOGNQRMJINM-QAZRXNLGSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
ethyl (E,4R)-4-acetyloxy-2-methylpent-2-enoate
CID 10488247
ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956
azane;ethyl 4-amino-2-methylhex-2-enoate
CID 173072927
ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride
CID 138108121
ethyl (E)-2-methylpent-2-enoate
CID 6436311
ethyl 2-methyl-4-(propylamino)pent-2-enoate
CID 146443436
CID 123724512
CID 123724512
ethyl (E)-2,4-dimethylhenicos-2-enoate
CID 5369344
ethyl 2-methyl-4-(methylamino)hex-2-enoate
CID 173010838
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate?
The IUPAC name of ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate (CID 53392007) is ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate?
The canonical SMILES for ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate is CCOC(=O)/C(C)=C/[C@H](C)C=O.
What is the InChIKey of ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate?
The InChIKey is CANKOGNQRMJINM-QAZRXNLGSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-12-9(11)8(3)5-7(2)6-10/h5-7H,4H2,1-3H3/b8-5+/t7-/m0/s1.
What are the key properties of ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate?
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate is sourced from PubChem (CID 53392007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).