[2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate

C47H87NO6 — CID 177314962

IUPAC[2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(CCCN(C)C)OC1
InChIInChI=1S/C47H87NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(49)51-40-47(42-53-46(54-43-47)38-35-39-48(3)4)41-52-45(50)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,46H,5-18,23-43H2,1-4H3/b21-19-,22-20-
InChIKeyVVLREEVUXGTKKI-WRBBJXAJSA-N
MW762.21 g/mol
LogP12.85
Rot. Bonds38

About [2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate

[2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate (PubChem CID 177314962) has the molecular formula C47H87NO6 and a molecular weight of 762.21 g/mol. Its IUPAC name is [2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate
PubChem CID177314962
Molecular FormulaC47H87NO6
Molecular Weight762.21 g/mol
Exact Mass761.65
IUPAC Name[2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC1(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(CCCN(C)C)OC1
InChIInChI=1S/C47H87NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(49)51-40-47(42-53-46(54-43-47)38-35-39-48(3)4)41-52-45(50)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,46H,5-18,23-43H2,1-4H3/b21-19-,22-20-
InChIKeyVVLREEVUXGTKKI-WRBBJXAJSA-N
XLogP12.85
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.21
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)butanoylamino]ethyl (Z)-octadec-9-enoate
CID 89285276
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917988
oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 23624906
[(2R,3S,5R)-2-[4-(dimethylamino)butanoyloxymethyl]-5-hydroxy-4-[(Z)-octadec-9-enoyl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
CID 165379660
2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175136243
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 92852361
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate?
The IUPAC name of [2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate (CID 177314962) is [2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate?
The canonical SMILES for [2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC1(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(CCCN(C)C)OC1.
What is the InChIKey of [2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate?
The InChIKey is VVLREEVUXGTKKI-WRBBJXAJSA-N. The full InChI is InChI=1S/C47H87NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-44(49)51-40-47(42-53-46(54-43-47)38-35-39-48(3)4)41-52-45(50)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,46H,5-18,23-43H2,1-4H3/b21-19-,22-20-.
What are the key properties of [2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate?
[2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 762.21 g/mol, XLogP of 12.85, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylamino)propyl]-5-[[(Z)-octadec-9-enoyl]oxymethyl]-1,3-dioxan-5-yl]methyl (Z)-octadec-9-enoate is sourced from PubChem (CID 177314962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).