methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate

C13H20O5 — CID 71519280

IUPACmethyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C13H20O5/c1-13(2)17-10(11(9-14)18-13)7-5-4-6-8-12(15)16-3/h4-5,9-11H,6-8H2,1-3H3/b5-4-/t10-,11+/m0/s1
InChIKeyJHCVQQPACCDKLH-NRFYAWERSA-N
MW256.30 g/mol
LogP1.60
Rot. Bonds6

About methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate

methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate (PubChem CID 71519280) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
PubChem CID71519280
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C13H20O5/c1-13(2)17-10(11(9-14)18-13)7-5-4-6-8-12(15)16-3/h4-5,9-11H,6-8H2,1-3H3/b5-4-/t10-,11+/m0/s1
InChIKeyJHCVQQPACCDKLH-NRFYAWERSA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate (CID 71519280) is methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate is COC(=O)CC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
The InChIKey is JHCVQQPACCDKLH-NRFYAWERSA-N. The full InChI is InChI=1S/C13H20O5/c1-13(2)17-10(11(9-14)18-13)7-5-4-6-8-12(15)16-3/h4-5,9-11H,6-8H2,1-3H3/b5-4-/t10-,11+/m0/s1.
What are the key properties of methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate?
methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate is sourced from PubChem (CID 71519280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).