methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate

C12H18O3 — CID 14383861

IUPACmethyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate
SMILESC=CC/C(=C/C(C)(C)C)C(=O)C(=O)OC
InChIInChI=1S/C12H18O3/c1-6-7-9(8-12(2,3)4)10(13)11(14)15-5/h6,8H,1,7H2,2-5H3/b9-8-
InChIKeyGYACDBWFKQHNGW-HJWRWDBZSA-N
MW210.27 g/mol
LogP2.28
Rot. Bonds4

About methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate

methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate (PubChem CID 14383861) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate
PubChem CID14383861
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate
SMILESC=CC/C(=C/C(C)(C)C)C(=O)C(=O)OC
InChIInChI=1S/C12H18O3/c1-6-7-9(8-12(2,3)4)10(13)11(14)15-5/h6,8H,1,7H2,2-5H3/b9-8-
InChIKeyGYACDBWFKQHNGW-HJWRWDBZSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl-2-oxo-6-methyl-5-heptenoate
CID 11458088
Methyl 3-ethyl-2-oxo-3-pentenoate
CID 85610252
Ethyl 3-ethyl-2-oxo-3-pentenoate
CID 86179398
Methyl 2-oxo-3-vinyl-3-pentenoate
CID 129767062
(4E)-2-ethoxy-4-ethyl-6,6-dimethylhepta-1,4-dien-3-one
CID 134879313
(3E)-3-ethylidene-1-methoxyhex-5-en-2-one
CID 102118222
methyl (E)-6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-4-methylhex-4-enoate
CID 12824052
methyl (E)-8-methyl-7-oxonon-5-enoate
CID 14681044
methyl (E)-7-(5-oxocyclopenten-1-yl)hept-5-enoate
CID 20465720
Methyl 7-(5-oxocyclopent-1-en-1-yl)hept-5-enoate
CID 54504603
2,3-Dimethoxy-6-(5-methoxycarbonyl-3-methyl-2-pentenyl)-5-methyl-1,4-benzoquinone
CID 56637317
7-(5-Oxo-1-cyclopentenyl)-cis-5-heptenoic acid, methyl ester
CID 69037160

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate?
The IUPAC name of methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate (CID 14383861) is methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate.
What is the SMILES notation for methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate?
The canonical SMILES for methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate is C=CC/C(=C/C(C)(C)C)C(=O)C(=O)OC.
What is the InChIKey of methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate?
The InChIKey is GYACDBWFKQHNGW-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H18O3/c1-6-7-9(8-12(2,3)4)10(13)11(14)15-5/h6,8H,1,7H2,2-5H3/b9-8-.
What are the key properties of methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate?
methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5,5-dimethyl-2-oxo-3-prop-2-enylhex-3-enoate is sourced from PubChem (CID 14383861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).