(E)-3-(2-methylfuran-3-yl)prop-2-enoic acid

C8H8O3 — CID 12735591

IUPAC(E)-3-(2-methylfuran-3-yl)prop-2-enoic acid
SMILESCc1occc1/C=C/C(=O)O
InChIInChI=1S/C8H8O3/c1-6-7(4-5-11-6)2-3-8(9)10/h2-5H,1H3,(H,9,10)/b3-2+
InChIKeyLNNLTJFENTYUTG-NSCUHMNNSA-N
MW152.15 g/mol
LogP1.69
Rot. Bonds2

About (E)-3-(2-methylfuran-3-yl)prop-2-enoic acid

(E)-3-(2-methylfuran-3-yl)prop-2-enoic acid (PubChem CID 12735591) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (E)-3-(2-methylfuran-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methylfuran-3-yl)prop-2-enoic acid
PubChem CID12735591
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(E)-3-(2-methylfuran-3-yl)prop-2-enoic acid
SMILESCc1occc1/C=C/C(=O)O
InChIInChI=1S/C8H8O3/c1-6-7(4-5-11-6)2-3-8(9)10/h2-5H,1H3,(H,9,10)/b3-2+
InChIKeyLNNLTJFENTYUTG-NSCUHMNNSA-N
XLogP1.69
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methylfuran-3-yl)prop-2-enoyl chloride
CID 22736728
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
(E)-3-[2-fluoro-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 104781347
(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 119008544
(E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid
CID 56964356
3-[2-methyl-5-[(3-methylfuran-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 77011731
(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 131240171
(E)-3-[5-[(2-methylfuran-3-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 114000904
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 82238971
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylfuran-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methylfuran-3-yl)prop-2-enoic acid (CID 12735591) is (E)-3-(2-methylfuran-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methylfuran-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methylfuran-3-yl)prop-2-enoic acid is Cc1occc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-methylfuran-3-yl)prop-2-enoic acid?
The InChIKey is LNNLTJFENTYUTG-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8O3/c1-6-7(4-5-11-6)2-3-8(9)10/h2-5H,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-3-(2-methylfuran-3-yl)prop-2-enoic acid?
(E)-3-(2-methylfuran-3-yl)prop-2-enoic acid has a molecular weight of 152.15 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylfuran-3-yl)prop-2-enoic acid is sourced from PubChem (CID 12735591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).