ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate

C13H22O3 — CID 123490995

IUPACethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate
SMILESC=C(C)C(=C)C(OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H22O3/c1-8-15-12(14)11(10(4)9(2)3)16-13(5,6)7/h11H,2,4,8H2,1,3,5-7H3
InChIKeyZOAPGROJZGWYIS-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.87
Rot. Bonds5

About ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate

ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate (PubChem CID 123490995) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate
PubChem CID123490995
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate
SMILESC=C(C)C(=C)C(OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H22O3/c1-8-15-12(14)11(10(4)9(2)3)16-13(5,6)7/h11H,2,4,8H2,1,3,5-7H3
InChIKeyZOAPGROJZGWYIS-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-methylidene-2-(2-methyl-4-methylidenehex-5-en-2-yl)oxy-4-(trifluoromethyl)pent-4-enoate
CID 123210530
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate
CID 134590702
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate
CID 162593829
ethyl 4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 85157189
2-(2-Methyl-allyloxy)-pent-4-enoic acid ethyl ester
CID 59752345
4-Methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoic acid
CID 123595075
ethane;[(2R)-3-methylidenepentan-2-yl] (2R)-2-propan-2-yloxypropanoate
CID 141993881
methyl (3E)-2-[(2-methylpropan-2-yl)oxy]-3-(trimethylsilylmethylidene)hex-5-enoate
CID 10446614
ethyl (2S,6S)-4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10487735
ethyl (2R,6S)-4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10702630
propan-2-yl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10910218
butyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 11074366

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate?
The IUPAC name of ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate (CID 123490995) is ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate.
What is the SMILES notation for ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate?
The canonical SMILES for ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate is C=C(C)C(=C)C(OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate?
The InChIKey is ZOAPGROJZGWYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-8-15-12(14)11(10(4)9(2)3)16-13(5,6)7/h11H,2,4,8H2,1,3,5-7H3.
What are the key properties of ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate?
ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-methylidene-2-[(2-methylpropan-2-yl)oxy]pent-4-enoate is sourced from PubChem (CID 123490995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).