potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide

C68H88BrCl3KN3O18 — CID 158647173

IUPACpotassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide
SMILESC=CC=O.CCOC(=O)Cc1ncccc1Cl.CCOC(=O)c1cc(CC2CCOC2)n2cccc(Cl)c12.O=C(O)c1cc(CC2CCOC2)n2cccc(Cl)c12.O=C/C=C/C1CCOC1.O=CC(Br)CC1CCOC1.O=CC1CCOC1.O=CCCC1CCOC1.[K+].[OH-]
InChIInChI=1S/C16H18ClNO3.C14H14ClNO3.C9H10ClNO2.C7H11BrO2.C7H12O2.C7H10O2.C5H8O2.C3H4O.K.H2O/c1-2-21-16(19)13-9-12(8-11-5-7-20-10-11)18-6-3-4-14(17)15(13)18;15-12-2-1-4-16-10(6-9-3-5-19-8-9)7-11(13(12)16)14(17)18;1-2-13-9(12)6-8-7(10)4-3-5-11-8;8-7(4-9)3-6-1-2-10-5-6;2*8-4-1-2-7-3-5-9-6-7;6-3-5-1-2-7-4-5;1-2-3-4;;/h3-4,6,9,11H,2,5,7-8,10H2,1H3;1-2,4,7,9H,3,5-6,8H2,(H,17,18);3-5H,2,6H2,1H3;4,6-7H,1-3,5H2;4,7H,1-3,5-6H2;1-2,4,7H,3,5-6H2;3,5H,1-2,4H2;2-3H,1H2;;1H2/q;;;;;;;;+1;/p-1/b;;;;;2-1+;;;;
InChIKeyIBCMBVNFBKAARV-JCZMVNLGSA-M
MW1460.82 g/mol
LogP8.63
Rot. Bonds20

About potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide

potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide (PubChem CID 158647173) has the molecular formula C68H88BrCl3KN3O18 and a molecular weight of 1460.82 g/mol. Its IUPAC name is potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide.

Molecular Properties

Compound Namepotassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide
PubChem CID158647173
Molecular FormulaC68H88BrCl3KN3O18
Molecular Weight1460.82 g/mol
Exact Mass1457.39
IUPAC Namepotassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide
SMILESC=CC=O.CCOC(=O)Cc1ncccc1Cl.CCOC(=O)c1cc(CC2CCOC2)n2cccc(Cl)c12.O=C(O)c1cc(CC2CCOC2)n2cccc(Cl)c12.O=C/C=C/C1CCOC1.O=CC(Br)CC1CCOC1.O=CC1CCOC1.O=CCCC1CCOC1.[K+].[OH-]
InChIInChI=1S/C16H18ClNO3.C14H14ClNO3.C9H10ClNO2.C7H11BrO2.C7H12O2.C7H10O2.C5H8O2.C3H4O.K.H2O/c1-2-21-16(19)13-9-12(8-11-5-7-20-10-11)18-6-3-4-14(17)15(13)18;15-12-2-1-4-16-10(6-9-3-5-19-8-9)7-11(13(12)16)14(17)18;1-2-13-9(12)6-8-7(10)4-3-5-11-8;8-7(4-9)3-6-1-2-10-5-6;2*8-4-1-2-7-3-5-9-6-7;6-3-5-1-2-7-4-5;1-2-3-4;;/h3-4,6,9,11H,2,5,7-8,10H2,1H3;1-2,4,7,9H,3,5-6,8H2,(H,17,18);3-5H,2,6H2,1H3;4,6-7H,1-3,5H2;4,7H,1-3,5-6H2;1-2,4,7H,3,5-6H2;3,5H,1-2,4H2;2-3H,1H2;;1H2/q;;;;;;;;+1;/p-1/b;;;;;2-1+;;;;
InChIKeyIBCMBVNFBKAARV-JCZMVNLGSA-M
XLogP8.63
TPSA282.34 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.82
LogP ≤ 58.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide?
The IUPAC name of potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide (CID 158647173) is potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide.
What is the SMILES notation for potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide?
The canonical SMILES for potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide is C=CC=O.CCOC(=O)Cc1ncccc1Cl.CCOC(=O)c1cc(CC2CCOC2)n2cccc(Cl)c12.O=C(O)c1cc(CC2CCOC2)n2cccc(Cl)c12.O=C/C=C/C1CCOC1.O=CC(Br)CC1CCOC1.O=CC1CCOC1.O=CCCC1CCOC1.[K+].[OH-].
What is the InChIKey of potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide?
The InChIKey is IBCMBVNFBKAARV-JCZMVNLGSA-M. The full InChI is InChI=1S/C16H18ClNO3.C14H14ClNO3.C9H10ClNO2.C7H11BrO2.C7H12O2.C7H10O2.C5H8O2.C3H4O.K.H2O/c1-2-21-16(19)13-9-12(8-11-5-7-20-10-11)18-6-3-4-14(17)15(13)18;15-12-2-1-4-16-10(6-9-3-5-19-8-9)7-11(13(12)16)14(17)18;1-2-13-9(12)6-8-7(10)4-3-5-11-8;8-7(4-9)3-6-1-2-10-5-6;2*8-4-1-2-7-3-5-9-6-7;6-3-5-1-2-7-4-5;1-2-3-4;;/h3-4,6,9,11H,2,5,7-8,10H2,1H3;1-2,4,7,9H,3,5-6,8H2,(H,17,18);3-5H,2,6H2,1H3;4,6-7H,1-3,5H2;4,7H,1-3,5-6H2;1-2,4,7H,3,5-6H2;3,5H,1-2,4H2;2-3H,1H2;;1H2/q;;;;;;;;+1;/p-1/b;;;;;2-1+;;;;.
What are the key properties of potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide?
potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide has a molecular weight of 1460.82 g/mol, XLogP of 8.63, 20 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-bromo-3-(oxolan-3-yl)propanal;8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-ylmethyl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;oxolane-3-carbaldehyde;3-(oxolan-3-yl)propanal;(E)-3-(oxolan-3-yl)prop-2-enal;prop-2-enal;hydroxide is sourced from PubChem (CID 158647173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).