methyl (2S)-2-acetyl-2-methylpent-4-enoate

C9H14O3 — CID 13355102

IUPACmethyl (2S)-2-acetyl-2-methylpent-4-enoate
SMILESC=CC[C@@](C)(C(C)=O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-5-6-9(3,7(2)10)8(11)12-4/h5H,1,6H2,2-4H3/t9-/m0/s1
InChIKeyRJVVOUFXQISMNO-VIFPVBQESA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds4

About methyl (2S)-2-acetyl-2-methylpent-4-enoate

methyl (2S)-2-acetyl-2-methylpent-4-enoate (PubChem CID 13355102) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (2S)-2-acetyl-2-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetyl-2-methylpent-4-enoate
PubChem CID13355102
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (2S)-2-acetyl-2-methylpent-4-enoate
SMILESC=CC[C@@](C)(C(C)=O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-5-6-9(3,7(2)10)8(11)12-4/h5H,1,6H2,2-4H3/t9-/m0/s1
InChIKeyRJVVOUFXQISMNO-VIFPVBQESA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-allylacetoacetate
CID 95448
Diethyl diallylmalonate
CID 76664
4-Pentenoic acid, 2-acetyl-, methyl ester
CID 107187
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Dimethyl diallylmalonate
CID 3084608
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
Ethyl 1-acetylcyclopent-3-ene-1-carboxylate
CID 268174
(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
Ethyl 2-acetylhexa-4,5-dienoate
CID 11286842

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetyl-2-methylpent-4-enoate?
The IUPAC name of methyl (2S)-2-acetyl-2-methylpent-4-enoate (CID 13355102) is methyl (2S)-2-acetyl-2-methylpent-4-enoate.
What is the SMILES notation for methyl (2S)-2-acetyl-2-methylpent-4-enoate?
The canonical SMILES for methyl (2S)-2-acetyl-2-methylpent-4-enoate is C=CC[C@@](C)(C(C)=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-acetyl-2-methylpent-4-enoate?
The InChIKey is RJVVOUFXQISMNO-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14O3/c1-5-6-9(3,7(2)10)8(11)12-4/h5H,1,6H2,2-4H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-acetyl-2-methylpent-4-enoate?
methyl (2S)-2-acetyl-2-methylpent-4-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 methyl (2S)-2-acetyl-2-methylpent-4-enoate is sourced from PubChem (CID 13355102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).