ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate

C14H22O3 — CID 14912371

IUPACethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(C=C(C)C)C1(C)C
InChIInChI=1S/C14H22O3/c1-7-16-13(15)12-10(4)17-11(8-9(2)3)14(12,5)6/h8,11H,7H2,1-6H3
InChIKeyWEAKYRFEKALSEB-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.21
Rot. Bonds3

About ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate

ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate (PubChem CID 14912371) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate
PubChem CID14912371
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(C=C(C)C)C1(C)C
InChIInChI=1S/C14H22O3/c1-7-16-13(15)12-10(4)17-11(8-9(2)3)14(12,5)6/h8,11H,7H2,1-6H3
InChIKeyWEAKYRFEKALSEB-UHFFFAOYSA-N
XLogP3.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
Manshurolide
CID 14527198
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
(4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 21725258
(4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919623
Asteriscunolide B
CID 13919625
Neo-aristolactone
CID 5315198
5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 44511055
(4Z,7Z,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 38362320
(4E,7E,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 92977572

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate?
The IUPAC name of ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate (CID 14912371) is ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate.
What is the SMILES notation for ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate?
The canonical SMILES for ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate is CCOC(=O)C1=C(C)OC(C=C(C)C)C1(C)C.
What is the InChIKey of ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate?
The InChIKey is WEAKYRFEKALSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-7-16-13(15)12-10(4)17-11(8-9(2)3)14(12,5)6/h8,11H,7H2,1-6H3.
What are the key properties of ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate?
ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,5-trimethyl-2-(2-methylprop-1-enyl)-2H-furan-4-carboxylate is sourced from PubChem (CID 14912371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).