methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate

C22H38O4 — CID 14852592

IUPACmethyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCCCCCC/C=C/C=C/C1OCC(CCCC(=O)OC)O1
InChIInChI=1S/C22H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-22-25-19-20(26-22)16-15-17-21(23)24-2/h12-14,18,20,22H,3-11,15-17,19H2,1-2H3/b13-12+,18-14+
InChIKeySWKIOZKYIROMCB-MEAXDALNSA-N
MW366.54 g/mol
LogP5.71
Rot. Bonds15

About methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate

methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate (PubChem CID 14852592) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate
PubChem CID14852592
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Namemethyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCCCCCC/C=C/C=C/C1OCC(CCCC(=O)OC)O1
InChIInChI=1S/C22H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-22-25-19-20(26-22)16-15-17-21(23)24-2/h12-14,18,20,22H,3-11,15-17,19H2,1-2H3/b13-12+,18-14+
InChIKeySWKIOZKYIROMCB-MEAXDALNSA-N
XLogP5.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate 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 methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate (CID 14852592) is methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate is CCCCCCCCCC/C=C/C=C/C1OCC(CCCC(=O)OC)O1.
What is the InChIKey of methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate?
The InChIKey is SWKIOZKYIROMCB-MEAXDALNSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-22-25-19-20(26-22)16-15-17-21(23)24-2/h12-14,18,20,22H,3-11,15-17,19H2,1-2H3/b13-12+,18-14+.
What are the key properties of methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate?
methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate has a molecular weight of 366.54 g/mol, XLogP of 5.71, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 14852592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).