ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate

C26H48O4 — CID 10960867

IUPACethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate
SMILESCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1CC/C=C/CCC(=O)OCC
InChIInChI=1S/C26H48O4/c1-5-7-8-9-10-11-12-13-14-17-20-23-24(30-26(3,4)29-23)21-18-15-16-19-22-25(27)28-6-2/h15-16,23-24H,5-14,17-22H2,1-4H3/b16-15+/t23-,24-/m0/s1
InChIKeyHBPRZFCESYTRBQ-BUZBWCNWSA-N
MW424.67 g/mol
LogP7.50
Rot. Bonds18

About ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate

ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate (PubChem CID 10960867) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate
PubChem CID10960867
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Nameethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate
SMILESCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1CC/C=C/CCC(=O)OCC
InChIInChI=1S/C26H48O4/c1-5-7-8-9-10-11-12-13-14-17-20-23-24(30-26(3,4)29-23)21-18-15-16-19-22-25(27)28-6-2/h15-16,23-24H,5-14,17-22H2,1-4H3/b16-15+/t23-,24-/m0/s1
InChIKeyHBPRZFCESYTRBQ-BUZBWCNWSA-N
XLogP7.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate?
The IUPAC name of ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate (CID 10960867) is ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate.
What is the SMILES notation for ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate?
The canonical SMILES for ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate is CCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1CC/C=C/CCC(=O)OCC.
What is the InChIKey of ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate?
The InChIKey is HBPRZFCESYTRBQ-BUZBWCNWSA-N. The full InChI is InChI=1S/C26H48O4/c1-5-7-8-9-10-11-12-13-14-17-20-23-24(30-26(3,4)29-23)21-18-15-16-19-22-25(27)28-6-2/h15-16,23-24H,5-14,17-22H2,1-4H3/b16-15+/t23-,24-/m0/s1.
What are the key properties of ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate?
ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate has a molecular weight of 424.67 g/mol, XLogP of 7.50, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[(4S,5S)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate is sourced from PubChem (CID 10960867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).