(E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid

C10H12O3 — CID 138963796

IUPAC(E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid
SMILESCC[C@@H](/C=C/c1ccco1)C(=O)O
InChIInChI=1S/C10H12O3/c1-2-8(10(11)12)5-6-9-4-3-7-13-9/h3-8H,2H2,1H3,(H,11,12)/b6-5+/t8-/m0/s1
InChIKeyXBDNNSNYENJTQA-GJIOHYHPSA-N
MW180.20 g/mol
LogP2.40
Rot. Bonds4

About (E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid

(E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid (PubChem CID 138963796) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid
PubChem CID138963796
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid
SMILESCC[C@@H](/C=C/c1ccco1)C(=O)O
InChIInChI=1S/C10H12O3/c1-2-8(10(11)12)5-6-9-4-3-7-13-9/h3-8H,2H2,1H3,(H,11,12)/b6-5+/t8-/m0/s1
InChIKeyXBDNNSNYENJTQA-GJIOHYHPSA-N
XLogP2.40
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-amino-5-(furan-2-yl)pent-4-enoic acid
CID 55255644
(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 107564277
(2R)-4-(furan-2-yl)but-3-en-2-ol
CID 131876668
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
2-[2-carboxyethyl-[(E)-3-(furan-2-yl)prop-2-enoyl]amino]butanoic acid
CID 82326293
(E)-3-(furan-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43416620
1-[(E)-4-(furan-2-yl)but-3-en-2-yl]-1-hydroxyurea
CID 10726535
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
4-(furan-2-yl)-2-methylbut-3-en-2-ol
CID 71370744
CID 59090942
CID 59090942
ethyl (E)-2-amino-5-(furan-2-yl)pent-4-enoate
CID 10976711
lithium;butane;5-(furan-2-yl)penta-2,4-dienoic acid
CID 173216001

Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid?
The IUPAC name of (E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid (CID 138963796) is (E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid.
What is the SMILES notation for (E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid?
The canonical SMILES for (E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid is CC[C@@H](/C=C/c1ccco1)C(=O)O.
What is the InChIKey of (E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid?
The InChIKey is XBDNNSNYENJTQA-GJIOHYHPSA-N. The full InChI is InChI=1S/C10H12O3/c1-2-8(10(11)12)5-6-9-4-3-7-13-9/h3-8H,2H2,1H3,(H,11,12)/b6-5+/t8-/m0/s1.
What are the key properties of (E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid?
(E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid has a molecular weight of 180.20 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-ethyl-4-(furan-2-yl)but-3-enoic acid is sourced from PubChem (CID 138963796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).