ethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate

C24H44O4 — CID 10834582

IUPACethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
SMILESCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC/C=C/C(=O)OCC
InChIInChI=1S/C24H44O4/c1-5-7-8-9-10-11-12-13-14-15-18-21-22(28-24(3,4)27-21)19-16-17-20-23(25)26-6-2/h17,20-22H,5-16,18-19H2,1-4H3/b20-17+/t21-,22-/m1/s1
InChIKeyJHVFDZNHKOFUOF-REJJAFBISA-N
MW396.61 g/mol
LogP6.72
Rot. Bonds16

About ethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate

ethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate (PubChem CID 10834582) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is ethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
PubChem CID10834582
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Nameethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate
SMILESCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC/C=C/C(=O)OCC
InChIInChI=1S/C24H44O4/c1-5-7-8-9-10-11-12-13-14-15-18-21-22(28-24(3,4)27-21)19-16-17-20-23(25)26-6-2/h17,20-22H,5-16,18-19H2,1-4H3/b20-17+/t21-,22-/m1/s1
InChIKeyJHVFDZNHKOFUOF-REJJAFBISA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

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(R)-5-Tridecylfuran-2(5H)-one
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2-nonyl-2H-furan-5-one
CID 10584584
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate?
The IUPAC name of ethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate (CID 10834582) is ethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate is CCCCCCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate?
The InChIKey is JHVFDZNHKOFUOF-REJJAFBISA-N. The full InChI is InChI=1S/C24H44O4/c1-5-7-8-9-10-11-12-13-14-15-18-21-22(28-24(3,4)27-21)19-16-17-20-23(25)26-6-2/h17,20-22H,5-16,18-19H2,1-4H3/b20-17+/t21-,22-/m1/s1.
What are the key properties of ethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate?
ethyl (E)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-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)-5-[(4R,5R)-5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-enoate is sourced from PubChem (CID 10834582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).