4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid

C13H14O5 — CID 70348245

IUPAC4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid
SMILESC=C(CCOC(=O)C(=C)Cc1ccco1)C(=O)O
InChIInChI=1S/C13H14O5/c1-9(12(14)15)5-7-18-13(16)10(2)8-11-4-3-6-17-11/h3-4,6H,1-2,5,7-8H2,(H,14,15)
InChIKeyCHMCUHCXSZWBOA-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.95
Rot. Bonds7

About 4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid

4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid (PubChem CID 70348245) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid
PubChem CID70348245
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid
SMILESC=C(CCOC(=O)C(=C)Cc1ccco1)C(=O)O
InChIInChI=1S/C13H14O5/c1-9(12(14)15)5-7-18-13(16)10(2)8-11-4-3-6-17-11/h3-4,6H,1-2,5,7-8H2,(H,14,15)
InChIKeyCHMCUHCXSZWBOA-UHFFFAOYSA-N
XLogP1.95
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxolan-2-ylmethyl 2-(furan-2-ylmethyl)prop-2-enoate
CID 69398677
3-(furan-2-ylmethoxy)propanoic acid
CID 24710839
4-(4-hydroxy-2-methylidenebutanoyl)oxy-2-methylidenebutanoic acid
CID 57167665
2-(furan-2-ylmethyl)prop-2-en-1-amine
CID 117266490
3-amino-1-(furan-2-yl)-3-methylbutan-2-one
CID 82413823
5-(furan-2-yl)-2,4-dioxopentanoic acid
CID 44591401
benzyl 2-(furan-2-yl)acetate
CID 11447250
2-(furan-2-ylmethyl)prop-2-enal
CID 117266840
2-[[2-(furan-2-yl)acetyl]-methylamino]propanoic acid
CID 110834471
2-methylpropyl 2-(furan-2-yl)acetate
CID 156705031
7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid
CID 175079700
2-bromoethyl 3-(furan-2-yl)propanoate
CID 174386659

Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid?
The IUPAC name of 4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid (CID 70348245) is 4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid.
What is the SMILES notation for 4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid?
The canonical SMILES for 4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid is C=C(CCOC(=O)C(=C)Cc1ccco1)C(=O)O.
What is the InChIKey of 4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid?
The InChIKey is CHMCUHCXSZWBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-9(12(14)15)5-7-18-13(16)10(2)8-11-4-3-6-17-11/h3-4,6H,1-2,5,7-8H2,(H,14,15).
What are the key properties of 4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid?
4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-2-ylmethyl)prop-2-enoyloxy]-2-methylidenebutanoic acid is sourced from PubChem (CID 70348245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).