8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid

C22H41NO6 — CID 153294077

IUPAC8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
SMILESCN(C)CCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCC(=O)O
InChIInChI=1S/C22H41NO6/c1-23(2)18-12-17-22(28)29-19(14-9-6-7-11-16-21(26)27)13-8-4-3-5-10-15-20(24)25/h19H,3-18H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyCPSNADDIQNINCF-UHFFFAOYSA-N
MW415.57 g/mol
LogP4.48
Rot. Bonds20

About 8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid

8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid (PubChem CID 153294077) has the molecular formula C22H41NO6 and a molecular weight of 415.57 g/mol. Its IUPAC name is 8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid.

Molecular Properties

Compound Name8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
PubChem CID153294077
Molecular FormulaC22H41NO6
Molecular Weight415.57 g/mol
Exact Mass415.29
IUPAC Name8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid
SMILESCN(C)CCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCC(=O)O
InChIInChI=1S/C22H41NO6/c1-23(2)18-12-17-22(28)29-19(14-9-6-7-11-16-21(26)27)13-8-4-3-5-10-15-20(24)25/h19H,3-18H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyCPSNADDIQNINCF-UHFFFAOYSA-N
XLogP4.48
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
14-decanoyloxy-8-[4-(dimethylamino)butanoyloxy]-13,13-dimethyltetradecanoic acid
CID 176756142
7-heptadecanoyloxytridecanoic acid
CID 138133649
7-pentadecanoyloxydodecanoic acid
CID 138199072
9-hexadecanoyloxyicosanoic acid
CID 133048891
14-tetradecanoyloxytetracosanoic acid
CID 133048459
7-docosanoyloxytetradecanoic acid
CID 133050686

Frequently Asked Questions

What is the IUPAC name of 8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid?
The IUPAC name of 8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid (CID 153294077) is 8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid.
What is the SMILES notation for 8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid?
The canonical SMILES for 8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid is CN(C)CCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCC(=O)O.
What is the InChIKey of 8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid?
The InChIKey is CPSNADDIQNINCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO6/c1-23(2)18-12-17-22(28)29-19(14-9-6-7-11-16-21(26)27)13-8-4-3-5-10-15-20(24)25/h19H,3-18H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid?
8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid has a molecular weight of 415.57 g/mol, XLogP of 4.48, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(dimethylamino)butanoyloxy]hexadecanedioic acid is sourced from PubChem (CID 153294077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).