[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate

C24H40O5 — CID 135022837

IUPAC[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate
SMILESCCCCCCCC#CC(=O)CCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H40O5/c1-4-5-6-7-8-10-13-16-21(25)17-14-11-9-12-15-18-23(26)27-19-22-20-28-24(2,3)29-22/h22H,4-12,14-15,17-20H2,1-3H3/t22-/m1/s1
InChIKeyPOLHPDHOLFCREJ-JOCHJYFZSA-N
MW408.58 g/mol
LogP5.34
Rot. Bonds15

About [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate (PubChem CID 135022837) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate.

Molecular Properties

Compound Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate
PubChem CID135022837
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate
SMILESCCCCCCCC#CC(=O)CCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C24H40O5/c1-4-5-6-7-8-10-13-16-21(25)17-14-11-9-12-15-18-23(26)27-19-22-20-28-24(2,3)29-22/h22H,4-12,14-15,17-20H2,1-3H3/t22-/m1/s1
InChIKeyPOLHPDHOLFCREJ-JOCHJYFZSA-N
XLogP5.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate 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 [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate?
The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate (CID 135022837) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate.
What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate?
The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate is CCCCCCCC#CC(=O)CCCCCCCC(=O)OC[C@@H]1COC(C)(C)O1.
What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate?
The InChIKey is POLHPDHOLFCREJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H40O5/c1-4-5-6-7-8-10-13-16-21(25)17-14-11-9-12-15-18-23(26)27-19-22-20-28-24(2,3)29-22/h22H,4-12,14-15,17-20H2,1-3H3/t22-/m1/s1.
What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate?
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate has a molecular weight of 408.58 g/mol, XLogP of 5.34, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 9-oxooctadec-10-ynoate is sourced from PubChem (CID 135022837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).