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

C24H44O4 — CID 10500963

IUPACethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate
SMILESCCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CC/C=C/CCC(=O)OCC
InChIInChI=1S/C24H44O4/c1-5-7-8-9-10-11-12-15-18-21-22(28-24(3,4)27-21)19-16-13-14-17-20-23(25)26-6-2/h13-14,21-22H,5-12,15-20H2,1-4H3/b14-13+/t21-,22+/m0/s1
InChIKeyUSBCISSWYJZYSE-KMWGMXNCSA-N
MW396.61 g/mol
LogP6.72
Rot. Bonds16

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

ethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate (PubChem CID 10500963) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is ethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate
PubChem CID10500963
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Nameethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate
SMILESCCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CC/C=C/CCC(=O)OCC
InChIInChI=1S/C24H44O4/c1-5-7-8-9-10-11-12-15-18-21-22(28-24(3,4)27-21)19-16-13-14-17-20-23(25)26-6-2/h13-14,21-22H,5-12,15-20H2,1-4H3/b14-13+/t21-,22+/m0/s1
InChIKeyUSBCISSWYJZYSE-KMWGMXNCSA-N
XLogP6.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.72
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-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate with MolForge

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

Launch Full Analysis

Related Compounds

Propylene Glycol Dioleate
CID 6436863
Tetrahydrofurfuryl oleate
CID 5354270
Glyceryl diacetate 1-oleate
CID 5363239
2-Methoxyethyl (9Z,12R)-12-(acetyloxy)-9-octadecenoate
CID 5354167
1-butoxypropan-2-yl (Z)-octadec-9-enoate
CID 6435864
1-Meadoyl-2-meadoyl-3-Stearyl-glycerol
CID 131761833
1-Meadoyl-2-g-linolenoyl-3-Stearyl-glycerol
CID 131761905
1-Meadoyl-2-arachidonoyl-3-Stearyl-glycerol
CID 131761959
1-Meadoyl-2-osbondoyl-3-Stearyl-glycerol
CID 131762013
1-Meadoyl-2-stearidonoyl-3-Stearyl-glycerol
CID 131762049
1-Meadoyl-2-eicosapentaenoyl-3-Stearyl-glycerol
CID 131762085
1-Meadoyl-2-docosahexaenoyl-3-Stearyl-glycerol
CID 131762121

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate?
The IUPAC name of ethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate (CID 10500963) is ethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate.
What is the SMILES notation for ethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate?
The canonical SMILES for ethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate is CCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1CC/C=C/CCC(=O)OCC.
What is the InChIKey of ethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate?
The InChIKey is USBCISSWYJZYSE-KMWGMXNCSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-7-8-9-10-11-12-15-18-21-22(28-24(3,4)27-21)19-16-13-14-17-20-23(25)26-6-2/h13-14,21-22H,5-12,15-20H2,1-4H3/b14-13+/t21-,22+/m0/s1.
What are the key properties of ethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate?
ethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate has a molecular weight of 396.61 g/mol, XLogP of 6.72, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-4-enoate is sourced from PubChem (CID 10500963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).