methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate

C12H18O4 — CID 175518378

IUPACmethyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate
SMILESC=CC(=O)OC(=C(C)C(=O)OC)C(C)(C)C
InChIInChI=1S/C12H18O4/c1-7-9(13)16-10(12(3,4)5)8(2)11(14)15-6/h7H,1H2,2-6H3
InChIKeyRNQABFHXPPSIOV-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.21
Rot. Bonds3

About methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate

methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate (PubChem CID 175518378) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate.

Molecular Properties

Compound Namemethyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate
PubChem CID175518378
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate
SMILESC=CC(=O)OC(=C(C)C(=O)OC)C(C)(C)C
InChIInChI=1S/C12H18O4/c1-7-9(13)16-10(12(3,4)5)8(2)11(14)15-6/h7H,1H2,2-6H3
InChIKeyRNQABFHXPPSIOV-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 2-methyl-3-prop-2-enoyloxyhept-2-enoate
CID 174418180
prop-2-enoyl 2,3-dimethylbut-2-enoate
CID 87154660
methyl 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate
CID 174805371
azane;prop-2-enoyl 2,3-dimethylbut-2-enoate
CID 175698195
methyl 2-hydroxyprop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174692194
acetyl prop-2-enoate;ethene
CID 157340658
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174822092
sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate
CID 174802772
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
tert-butyl 2-prop-2-enoyloxyprop-2-enoate
CID 141320515

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate?
The IUPAC name of methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate (CID 175518378) is methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate.
What is the SMILES notation for methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate?
The canonical SMILES for methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate is C=CC(=O)OC(=C(C)C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate?
The InChIKey is RNQABFHXPPSIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-7-9(13)16-10(12(3,4)5)8(2)11(14)15-6/h7H,1H2,2-6H3.
What are the key properties of methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate?
methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate is sourced from PubChem (CID 175518378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).