diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate

C16H25BrO6 — CID 10572627

IUPACdiethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate
SMILESC=C(Br)CC(CC1O[C@@H](C)[C@H](C)O1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H25BrO6/c1-6-20-14(18)16(8-10(3)17,15(19)21-7-2)9-13-22-11(4)12(5)23-13/h11-13H,3,6-9H2,1-2,4-5H3/t11-,12-/m0/s1
InChIKeyQNGLKEARXPDIAZ-RYUDHWBXSA-N
MW393.27 g/mol
LogP2.94
Rot. Bonds8

About diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate

diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate (PubChem CID 10572627) has the molecular formula C16H25BrO6 and a molecular weight of 393.27 g/mol. Its IUPAC name is diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate
PubChem CID10572627
Molecular FormulaC16H25BrO6
Molecular Weight393.27 g/mol
Exact Mass392.08
IUPAC Namediethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate
SMILESC=C(Br)CC(CC1O[C@@H](C)[C@H](C)O1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H25BrO6/c1-6-20-14(18)16(8-10(3)17,15(19)21-7-2)9-13-22-11(4)12(5)23-13/h11-13H,3,6-9H2,1-2,4-5H3/t11-,12-/m0/s1
InChIKeyQNGLKEARXPDIAZ-RYUDHWBXSA-N
XLogP2.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate?
The IUPAC name of diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate (CID 10572627) is diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate?
The canonical SMILES for diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate is C=C(Br)CC(CC1O[C@@H](C)[C@H](C)O1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate?
The InChIKey is QNGLKEARXPDIAZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H25BrO6/c1-6-20-14(18)16(8-10(3)17,15(19)21-7-2)9-13-22-11(4)12(5)23-13/h11-13H,3,6-9H2,1-2,4-5H3/t11-,12-/m0/s1.
What are the key properties of diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate?
diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate has a molecular weight of 393.27 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-bromoprop-2-enyl)-2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]propanedioate is sourced from PubChem (CID 10572627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).