[2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate

C53H99NO8 — CID 170176318

IUPAC[2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate
SMILESC=C(C)CCCCCCCCCCCOCOCC(COC(=O)CCCCCCCCCCC(=C)C)(COC(=O)CCCN(C)C)COC(=O)CC(CCCCC)CCCCC
InChIInChI=1S/C53H99NO8/c1-9-11-26-35-49(36-27-12-10-2)41-52(57)62-45-53(44-61-51(56)38-32-39-54(7)8,43-60-50(55)37-30-24-20-16-15-19-23-29-34-48(5)6)42-59-46-58-40-31-25-21-17-13-14-18-22-28-33-47(3)4/h49H,3,5,9-46H2,1-2,4,6-8H3
InChIKeyVZBHNXDWFZYNAV-UHFFFAOYSA-N
MW878.37 g/mol
LogP14.06
Rot. Bonds47

About [2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate

[2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate (PubChem CID 170176318) has the molecular formula C53H99NO8 and a molecular weight of 878.37 g/mol. Its IUPAC name is [2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate
PubChem CID170176318
Molecular FormulaC53H99NO8
Molecular Weight878.37 g/mol
Exact Mass877.74
IUPAC Name[2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate
SMILESC=C(C)CCCCCCCCCCCOCOCC(COC(=O)CCCCCCCCCCC(=C)C)(COC(=O)CCCN(C)C)COC(=O)CC(CCCCC)CCCCC
InChIInChI=1S/C53H99NO8/c1-9-11-26-35-49(36-27-12-10-2)41-52(57)62-45-53(44-61-51(56)38-32-39-54(7)8,43-60-50(55)37-30-24-20-16-15-19-23-29-34-48(5)6)42-59-46-58-40-31-25-21-17-13-14-18-22-28-33-47(3)4/h49H,3,5,9-46H2,1-2,4,6-8H3
InChIKeyVZBHNXDWFZYNAV-UHFFFAOYSA-N
XLogP14.06
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds47
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.37
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

6-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)-2-(3-pentyloctanoyloxymethyl)propyl] 1-O-octyl hexanedioate
CID 170176272
9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate
CID 170176245
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-propyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 170176224
6-O-[2-[3-(dimethylamino)propanoyloxymethyl]-3-(3-propyldecanoyloxy)-2-(3-propyldecanoyloxymethyl)propyl] 1-O-heptyl hexanedioate
CID 170176242
1-O-[2-[5-(dimethylamino)pentanoyloxymethyl]-2-(2-hexoxycarbonyloctanoyloxymethyl)-3-(3-pentyloctanoyloxy)propyl] 3-O-hexyl 2-hexylpropanedioate
CID 170176390
6-O-[2-[4-(diethylamino)butanoyloxymethyl]-2-[(6-heptoxy-6-oxohexanoyl)oxymethyl]-3-(3-pentyldecanoyloxy)propyl] 1-O-heptyl hexanedioate
CID 176788618
8-O-[2-[4-[ethyl(propan-2-yl)amino]butanoyloxymethyl]-2-[(8-oxo-8-pentoxyoctanoyl)oxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-pentyl octanedioate
CID 170176403
5-O-[2-[4-(dimethylamino)butanoyloxymethyl]-2-[(5-octoxy-5-oxopentanoyl)oxymethyl]-3-(2-pentylheptanoyloxy)propyl] 1-O-octyl pentanedioate
CID 170176446
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
1-O-[2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-oxo-3-tridecan-7-yloxypropanoyl)oxy-2-[(3-oxo-3-tridecan-7-yloxypropanoyl)oxymethyl]propyl] 3-O-tridecan-7-yl propanedioate
CID 170176465
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate?
The IUPAC name of [2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate (CID 170176318) is [2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate.
What is the SMILES notation for [2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate?
The canonical SMILES for [2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate is C=C(C)CCCCCCCCCCCOCOCC(COC(=O)CCCCCCCCCCC(=C)C)(COC(=O)CCCN(C)C)COC(=O)CC(CCCCC)CCCCC.
What is the InChIKey of [2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate?
The InChIKey is VZBHNXDWFZYNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H99NO8/c1-9-11-26-35-49(36-27-12-10-2)41-52(57)62-45-53(44-61-51(56)38-32-39-54(7)8,43-60-50(55)37-30-24-20-16-15-19-23-29-34-48(5)6)42-59-46-58-40-31-25-21-17-13-14-18-22-28-33-47(3)4/h49H,3,5,9-46H2,1-2,4,6-8H3.
What are the key properties of [2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate?
[2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate has a molecular weight of 878.37 g/mol, XLogP of 14.06, 47 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)butanoyloxymethyl]-2-(12-methyltridec-12-enoxymethoxymethyl)-3-(3-pentyloctanoyloxy)propyl] 12-methyltridec-12-enoate is sourced from PubChem (CID 170176318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).