(E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid

C14H19NO4 — CID 82030815

IUPAC(E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCC(C)CCOC(=O)Cn1cccc1/C=C/C(=O)O
InChIInChI=1S/C14H19NO4/c1-11(2)7-9-19-14(18)10-15-8-3-4-12(15)5-6-13(16)17/h3-6,8,11H,7,9-10H2,1-2H3,(H,16,17)/b6-5+
InChIKeyUOXRGZIVOPLLGF-AATRIKPKSA-N
MW265.31 g/mol
LogP2.18
Rot. Bonds7

About (E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid

(E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid (PubChem CID 82030815) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
PubChem CID82030815
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCC(C)CCOC(=O)Cn1cccc1/C=C/C(=O)O
InChIInChI=1S/C14H19NO4/c1-11(2)7-9-19-14(18)10-15-8-3-4-12(15)5-6-13(16)17/h3-6,8,11H,7,9-10H2,1-2H3,(H,16,17)/b6-5+
InChIKeyUOXRGZIVOPLLGF-AATRIKPKSA-N
XLogP2.18
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid (CID 82030815) is (E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid is CC(C)CCOC(=O)Cn1cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is UOXRGZIVOPLLGF-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19NO4/c1-11(2)7-9-19-14(18)10-15-8-3-4-12(15)5-6-13(16)17/h3-6,8,11H,7,9-10H2,1-2H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(3-methylbutoxy)-2-oxoethyl]pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 82030815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).