methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate

C12H18O4 — CID 174805371

IUPACmethyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate
SMILESC=CC(=O)OC(=CCC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-6-10(13)16-9(11(14)15-5)7-8-12(2,3)4/h6-7H,1,8H2,2-5H3
InChIKeyZQPWJTYZENYKMS-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.21
Rot. Bonds4

About methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate

methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate (PubChem CID 174805371) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate
PubChem CID174805371
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate
SMILESC=CC(=O)OC(=CCC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-6-10(13)16-9(11(14)15-5)7-8-12(2,3)4/h6-7H,1,8H2,2-5H3
InChIKeyZQPWJTYZENYKMS-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-5-ethyl-2-prop-2-enoyloxynon-2-enoate
CID 142739208
methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate
CID 175518378
[(Z)-1-chloroprop-1-enyl] prop-2-enoate
CID 88621042
(E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid
CID 175234887
ethyl 5-hydroxy-2-prop-2-enoyloxyhex-2-enoate
CID 174469233
bis(methyl prop-2-enoate);propane
CID 160610529
methyl (Z)-2-ethenoxybut-2-enoate
CID 143080515
methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate
CID 141179196
sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate
CID 174802772
azane;1-O-methyl 4-O-prop-2-enoyl butanedioate
CID 174803065
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate?
The IUPAC name of methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate (CID 174805371) is methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate.
What is the SMILES notation for methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate?
The canonical SMILES for methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate is C=CC(=O)OC(=CCC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate?
The InChIKey is ZQPWJTYZENYKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-10(13)16-9(11(14)15-5)7-8-12(2,3)4/h6-7H,1,8H2,2-5H3.
What are the key properties of methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate?
methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate is sourced from PubChem (CID 174805371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).