[(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C28H42O5 — CID 11213291

IUPAC[(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESC=CC[C@H](OC(=O)CC[C@H]1OC(C)(C)O[C@@H]1C=C)[C@H](CCCCCC)OCc1ccccc1
InChIInChI=1S/C28H42O5/c1-6-9-10-14-18-24(30-21-22-16-12-11-13-17-22)25(15-7-2)31-27(29)20-19-26-23(8-3)32-28(4,5)33-26/h7-8,11-13,16-17,23-26H,2-3,6,9-10,14-15,18-21H2,1,4-5H3/t23-,24+,25+,26-/m1/s1
InChIKeyYZGJZZSJCSUYSX-KEVKATSASA-N
MW458.64 g/mol
LogP6.52
Rot. Bonds16

About [(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

[(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 11213291) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is [(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Name[(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID11213291
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name[(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESC=CC[C@H](OC(=O)CC[C@H]1OC(C)(C)O[C@@H]1C=C)[C@H](CCCCCC)OCc1ccccc1
InChIInChI=1S/C28H42O5/c1-6-9-10-14-18-24(30-21-22-16-12-11-13-17-22)25(15-7-2)31-27(29)20-19-26-23(8-3)32-28(4,5)33-26/h7-8,11-13,16-17,23-26H,2-3,6,9-10,14-15,18-21H2,1,4-5H3/t23-,24+,25+,26-/m1/s1
InChIKeyYZGJZZSJCSUYSX-KEVKATSASA-N
XLogP6.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of [(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 11213291) is [(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for [(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for [(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is C=CC[C@H](OC(=O)CC[C@H]1OC(C)(C)O[C@@H]1C=C)[C@H](CCCCCC)OCc1ccccc1.
What is the InChIKey of [(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is YZGJZZSJCSUYSX-KEVKATSASA-N. The full InChI is InChI=1S/C28H42O5/c1-6-9-10-14-18-24(30-21-22-16-12-11-13-17-22)25(15-7-2)31-27(29)20-19-26-23(8-3)32-28(4,5)33-26/h7-8,11-13,16-17,23-26H,2-3,6,9-10,14-15,18-21H2,1,4-5H3/t23-,24+,25+,26-/m1/s1.
What are the key properties of [(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
[(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 458.64 g/mol, XLogP of 6.52, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 11213291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).