ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate

C11H18O3 — CID 58991539

IUPACethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate
SMILESC=CCC(C(C)=O)[C@@H](C)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-5-7-10(9(4)12)8(3)11(13)14-6-2/h5,8,10H,1,6-7H2,2-4H3/t8-,10?/m1/s1
InChIKeyPKIFRMVABXEJNF-HNHGDDPOSA-N
MW198.26 g/mol
LogP1.97
Rot. Bonds6

About ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate

ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate (PubChem CID 58991539) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate
PubChem CID58991539
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate
SMILESC=CCC(C(C)=O)[C@@H](C)C(=O)OCC
InChIInChI=1S/C11H18O3/c1-5-7-10(9(4)12)8(3)11(13)14-6-2/h5,8,10H,1,6-7H2,2-4H3/t8-,10?/m1/s1
InChIKeyPKIFRMVABXEJNF-HNHGDDPOSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Ethyl alpha-allylisovalerate
CID 13246109
Ethyl 2-acetyl-3-methylpent-4-enoate
CID 13863387
[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
CID 162414519
[(3S)-3-methylhex-5-en-2-yl] hex-5-enoate
CID 162414695
5-Hexenoic acid, 3-methyl-, ethyl ester
CID 10866583
Diethyl 2-prop-2-enylbutanedioate
CID 12003104
Ethyl 3-tert-butylhex-5-enoate
CID 13618228
Ethyl 3-(2-fluoropropan-2-yl)pent-4-enoate
CID 20066229
Succinic acid, isohexyl pent-4-enyl ester
CID 91694457
Ethyl 2-acetyl-5-hexenoate
CID 5214007
Methyl 3,4-dimethyl-5-hexenoate
CID 12589764

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate?
The IUPAC name of ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate (CID 58991539) is ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate.
What is the SMILES notation for ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate?
The canonical SMILES for ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate is C=CCC(C(C)=O)[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate?
The InChIKey is PKIFRMVABXEJNF-HNHGDDPOSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-7-10(9(4)12)8(3)11(13)14-6-2/h5,8,10H,1,6-7H2,2-4H3/t8-,10?/m1/s1.
What are the key properties of ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate?
ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-acetyl-2-methylhex-5-enoate is sourced from PubChem (CID 58991539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).