methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate

C14H20O3 — CID 11118042

IUPACmethyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate
SMILESC=C(C)C1(/C=C/C(=O)OC)C=C(C)C(C)(C)O1
InChIInChI=1S/C14H20O3/c1-10(2)14(8-7-12(15)16-6)9-11(3)13(4,5)17-14/h7-9H,1H2,2-6H3/b8-7+
InChIKeyGODDYDZWAQJBGH-BQYQJAHWSA-N
MW236.31 g/mol
LogP2.79
Rot. Bonds3

About methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate

methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate (PubChem CID 11118042) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate
PubChem CID11118042
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate
SMILESC=C(C)C1(/C=C/C(=O)OC)C=C(C)C(C)(C)O1
InChIInChI=1S/C14H20O3/c1-10(2)14(8-7-12(15)16-6)9-11(3)13(4,5)17-14/h7-9H,1H2,2-6H3/b8-7+
InChIKeyGODDYDZWAQJBGH-BQYQJAHWSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
5,5-Dimethyl-2(5H)-furanone
CID 29909
Methyl 5-methyl-2-hexenoate
CID 5702852
2(5H)-Furanone, 5-(1-methylethyl)-
CID 558448
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
4,5,5-Trimethyl-2,5-dihydrofuran-2-one
CID 12261378
2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
CID 131881186
Z-3-Hexenyl tiglate
CID 5352469
3,5,5-Trimethyl-2(5H)-furanone
CID 39738
(E)-2-Hexenyl (E)-2-hexenoate
CID 5369062
11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate
CID 11002152
Hex-2-enyl 2-methylbut-2-enoate
CID 527119

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate (CID 11118042) is methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate is C=C(C)C1(/C=C/C(=O)OC)C=C(C)C(C)(C)O1.
What is the InChIKey of methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate?
The InChIKey is GODDYDZWAQJBGH-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)14(8-7-12(15)16-6)9-11(3)13(4,5)17-14/h7-9H,1H2,2-6H3/b8-7+.
What are the key properties of methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate?
methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate has a molecular weight of 236.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4,5,5-trimethyl-2-prop-1-en-2-ylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 11118042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).