diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate

C16H26O6 — CID 10519330

IUPACdiethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1O[C@@H](C)[C@H](C)O1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O6/c1-6-9-16(14(17)19-7-2,15(18)20-8-3)10-13-21-11(4)12(5)22-13/h6,11-13H,1,7-10H2,2-5H3/t11-,12-/m0/s1
InChIKeyMSZLXSGYUDHAHU-RYUDHWBXSA-N
MW314.38 g/mol
LogP2.22
Rot. Bonds8

About diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate

diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate (PubChem CID 10519330) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate
PubChem CID10519330
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Namediethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1O[C@@H](C)[C@H](C)O1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O6/c1-6-9-16(14(17)19-7-2,15(18)20-8-3)10-13-21-11(4)12(5)22-13/h6,11-13H,1,7-10H2,2-5H3/t11-,12-/m0/s1
InChIKeyMSZLXSGYUDHAHU-RYUDHWBXSA-N
XLogP2.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate (CID 10519330) is diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate is C=CCC(CC1O[C@@H](C)[C@H](C)O1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate?
The InChIKey is MSZLXSGYUDHAHU-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H26O6/c1-6-9-16(14(17)19-7-2,15(18)20-8-3)10-13-21-11(4)12(5)22-13/h6,11-13H,1,7-10H2,2-5H3/t11-,12-/m0/s1.
What are the key properties of diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate?
diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate has a molecular weight of 314.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(4S,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10519330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).