4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate

C35H67NO7 — CID 133001404

IUPAC4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C35H67NO7/c1-6-8-10-12-14-16-18-20-22-24-26-34(38)43-31(29-41-28-27-32(35(39)40)36(3,4)5)30-42-33(37)25-23-21-19-17-15-13-11-9-7-2/h31-32H,6-30H2,1-5H3
InChIKeyWBGLJVLYQYMOOW-UHFFFAOYSA-N
MW613.92 g/mol
LogP6.90
Rot. Bonds31

About 4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate

4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (PubChem CID 133001404) has the molecular formula C35H67NO7 and a molecular weight of 613.92 g/mol. Its IUPAC name is 4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
PubChem CID133001404
Molecular FormulaC35H67NO7
Molecular Weight613.92 g/mol
Exact Mass613.49
IUPAC Name4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C35H67NO7/c1-6-8-10-12-14-16-18-20-22-24-26-34(38)43-31(29-41-28-27-32(35(39)40)36(3,4)5)30-42-33(37)25-23-21-19-17-15-13-11-9-7-2/h31-32H,6-30H2,1-5H3
InChIKeyWBGLJVLYQYMOOW-UHFFFAOYSA-N
XLogP6.90
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.92
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-decanoyloxy-2-icosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133007216
4-(2-pentadecanoyloxy-3-undecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133002492
4-(2-icosanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133007274
4-(2-docosanoyloxy-3-heptadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133009632
4-(3-hexadecanoyloxy-2-nonadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133006162
4-(3-hexanoyloxy-2-nonadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138278653
4-(3-dodecanoyloxy-2-hexadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133003224
4-(2-nonadecanoyloxy-3-tetracosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133006262
4-(3-heptanoyloxy-2-hexacosanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 138217080
4-(2-heptadecanoyloxy-3-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133004322
4-(3-heptadecanoyloxy-2-tetradecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 133001808
4-(2-decanoyloxy-3-octadecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate
CID 132999814

Frequently Asked Questions

What is the IUPAC name of 4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The IUPAC name of 4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate (CID 133001404) is 4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The canonical SMILES for 4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCC.
What is the InChIKey of 4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
The InChIKey is WBGLJVLYQYMOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67NO7/c1-6-8-10-12-14-16-18-20-22-24-26-34(38)43-31(29-41-28-27-32(35(39)40)36(3,4)5)30-42-33(37)25-23-21-19-17-15-13-11-9-7-2/h31-32H,6-30H2,1-5H3.
What are the key properties of 4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate?
4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate has a molecular weight of 613.92 g/mol, XLogP of 6.90, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dodecanoyloxy-2-tridecanoyloxypropoxy)-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 133001404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).