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

C23H40O6 — CID 11475442

IUPAC[(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-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)OCOC
InChIInChI=1S/C23H40O6/c1-7-10-11-12-14-19(26-17-25-6)20(13-8-2)27-22(24)16-15-21-18(9-3)28-23(4,5)29-21/h8-9,18-21H,2-3,7,10-17H2,1,4-6H3/t18-,19+,20+,21-/m0/s1
InChIKeyNKYDHWIKISOMOI-BQJUDKOJSA-N
MW412.57 g/mol
LogP4.92
Rot. Bonds16

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

[(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 11475442) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Name[(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID11475442
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name[(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-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)OCOC
InChIInChI=1S/C23H40O6/c1-7-10-11-12-14-19(26-17-25-6)20(13-8-2)27-22(24)16-15-21-18(9-3)28-23(4,5)29-21/h8-9,18-21H,2-3,7,10-17H2,1,4-6H3/t18-,19+,20+,21-/m0/s1
InChIKeyNKYDHWIKISOMOI-BQJUDKOJSA-N
XLogP4.92
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14932710
Ethyl 3-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
CID 72741386
Methyl 4-((4S,5R)-2,2-dimethyl-5-vinyl-1,3-dioxolan-4-yl)butanoate
CID 102475808
(3aR,8S,10E,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11199976
3-[(4R,5R)-5-[(E,4S,5S)-4-hydroxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 11211807
[(4S,5S)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11338910
Ctk1C7303
CID 11435582
(3aR,8S,10Z,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 11545476
methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11785884
(3aR,8S,11aR)-8-[(1S)-1-(methoxymethoxy)heptyl]-2,2-dimethyl-3a,4,5,8,9,11a-hexahydro-[1,3]dioxolo[4,5-e]oxecin-6-one
CID 134974587
ethyl 3-[(4S,5S)-5-[(Z)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 10784296
methyl (E,5R,6R)-5-[3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyloxy]-6-(methoxymethoxy)dodec-2-enoate
CID 11363404

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of [(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 11475442) is [(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for [(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for [(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-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)OCOC.
What is the InChIKey of [(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is NKYDHWIKISOMOI-BQJUDKOJSA-N. The full InChI is InChI=1S/C23H40O6/c1-7-10-11-12-14-19(26-17-25-6)20(13-8-2)27-22(24)16-15-21-18(9-3)28-23(4,5)29-21/h8-9,18-21H,2-3,7,10-17H2,1,4-6H3/t18-,19+,20+,21-/m0/s1.
What are the key properties of [(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
[(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 412.57 g/mol, XLogP of 4.92, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-(methoxymethoxy)undec-1-en-4-yl] 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 11475442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).