prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate

C12H18O3 — CID 101385582

IUPACprop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate
SMILESC=CCOC(=O)/C(=C/CC(C)C)C(C)=O
InChIInChI=1S/C12H18O3/c1-5-8-15-12(14)11(10(4)13)7-6-9(2)3/h5,7,9H,1,6,8H2,2-4H3/b11-7+
InChIKeyMVNQQCMYRRKFOP-YRNVUSSQSA-N
MW210.27 g/mol
LogP2.28
Rot. Bonds6

About prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate

prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate (PubChem CID 101385582) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate
PubChem CID101385582
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameprop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate
SMILESC=CCOC(=O)/C(=C/CC(C)C)C(C)=O
InChIInChI=1S/C12H18O3/c1-5-8-15-12(14)11(10(4)13)7-6-9(2)3/h5,7,9H,1,6,8H2,2-4H3/b11-7+
InChIKeyMVNQQCMYRRKFOP-YRNVUSSQSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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mollisolactone A
CID 54421891
2-Hexenoic acid, 3-methylbutyl ester, (2E)-
CID 6442048
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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate?
The IUPAC name of prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate (CID 101385582) is prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate?
The canonical SMILES for prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate is C=CCOC(=O)/C(=C/CC(C)C)C(C)=O.
What is the InChIKey of prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate?
The InChIKey is MVNQQCMYRRKFOP-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-8-15-12(14)11(10(4)13)7-6-9(2)3/h5,7,9H,1,6,8H2,2-4H3/b11-7+.
What are the key properties of prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate?
prop-2-enyl (E)-2-acetyl-5-methylhex-2-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 prop-2-enyl (E)-2-acetyl-5-methylhex-2-enoate is sourced from PubChem (CID 101385582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).