[2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate

C35H69NO5 — CID 134205331

IUPAC[2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCC)CN(C)C
InChIInChI=1S/C35H69NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-33(38)40-31-35(30-37,29-36(3)4)32-41-34(39)28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-32H2,1-4H3
InChIKeyVYOHGUNGQPZZDC-UHFFFAOYSA-N
MW583.94 g/mol
LogP9.02
Rot. Bonds31

About [2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate

[2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 134205331) has the molecular formula C35H69NO5 and a molecular weight of 583.94 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate
PubChem CID134205331
Molecular FormulaC35H69NO5
Molecular Weight583.94 g/mol
Exact Mass583.52
IUPAC Name[2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCC)CN(C)C
InChIInChI=1S/C35H69NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-33(38)40-31-35(30-37,29-36(3)4)32-41-34(39)28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-32H2,1-4H3
InChIKeyVYOHGUNGQPZZDC-UHFFFAOYSA-N
XLogP9.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.94
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
CID 165179854
[2-[(dimethylamino)methyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
CID 137473902

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate (CID 134205331) is [2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCC)CN(C)C.
What is the InChIKey of [2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is VYOHGUNGQPZZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO5/c1-5-7-9-11-13-15-17-19-21-23-25-27-33(38)40-31-35(30-37,29-36(3)4)32-41-34(39)28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-32H2,1-4H3.
What are the key properties of [2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate?
[2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 583.94 g/mol, XLogP of 9.02, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-2-(hydroxymethyl)-3-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 134205331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).