methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate

C13H20O3 — CID 71506733

IUPACmethyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate
SMILESC=C1C(C(=O)OC)=C(CCCC)OC1(C)C
InChIInChI=1S/C13H20O3/c1-6-7-8-10-11(12(14)15-5)9(2)13(3,4)16-10/h2,6-8H2,1,3-5H3
InChIKeyBEOSINYICZIEMN-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.97
Rot. Bonds4

About methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate

methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate (PubChem CID 71506733) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate
PubChem CID71506733
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate
SMILESC=C1C(C(=O)OC)=C(CCCC)OC1(C)C
InChIInChI=1S/C13H20O3/c1-6-7-8-10-11(12(14)15-5)9(2)13(3,4)16-10/h2,6-8H2,1,3-5H3
InChIKeyBEOSINYICZIEMN-UHFFFAOYSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-Hydroxymucidone
CID 134155696
tert-Butyl 2,4-dimethyl-5-methylidene-4,5-dihydrofuran-3-carboxylate
CID 330208
fluoro (5S)-5-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-4-methylidene-2-[(E)-prop-1-enyl]furan-3-carboxylate
CID 166126848
tert-butyl 5-methyl-2-methylidene-3-propyl-3H-furan-4-carboxylate
CID 12424583
3-Carbethoxy-2,5-dimethyl-5-isopropenyl-4,5-dihydrofuran
CID 13413057
tert-butyl 5-butan-2-yl-3-methyl-2-methylidene-3H-furan-4-carboxylate
CID 134890198
Methyl 5-ethyl-2,5-dimethyl-4-methylidenefuran-3-carboxylate
CID 135049676
Methyl 3-[2-(3-methoxy-3-oxopropyl)-6-oxopyran-4-yl]propanoate
CID 162398312
tert-Butyl 4-methyl-5-methylidene-2-(2-methylpropyl)-4,5-dihydrofuran-3-carboxylate
CID 330210
2,2,3,6-tetramethyl-3H-furo[3,2-c]pyran-4-one
CID 15855951
Ethyl 2,5-Dimethyl-4,5-Dihydrofuran-3-Carboxylate
CID 12668565
methyl 2,2,5-trimethyl-3H-furan-4-carboxylate
CID 12838708

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate?
The IUPAC name of methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate (CID 71506733) is methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate.
What is the SMILES notation for methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate?
The canonical SMILES for methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate is C=C1C(C(=O)OC)=C(CCCC)OC1(C)C.
What is the InChIKey of methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate?
The InChIKey is BEOSINYICZIEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-6-7-8-10-11(12(14)15-5)9(2)13(3,4)16-10/h2,6-8H2,1,3-5H3.
What are the key properties of methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate?
methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-5,5-dimethyl-4-methylidenefuran-3-carboxylate is sourced from PubChem (CID 71506733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).