(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid

C22H43NO5 — CID 125473253

IUPAC(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid
SMILESCCCCCCCCCCCC[C@@H](CCC(=O)O)OC(=O)OCCCN(C)C
InChIInChI=1S/C22H43NO5/c1-4-5-6-7-8-9-10-11-12-13-15-20(16-17-21(24)25)28-22(26)27-19-14-18-23(2)3/h20H,4-19H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyGTUFLVAFBGMAQU-FQEVSTJZSA-N
MW401.59 g/mol
LogP5.64
Rot. Bonds19

About (4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid

(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid (PubChem CID 125473253) has the molecular formula C22H43NO5 and a molecular weight of 401.59 g/mol. Its IUPAC name is (4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid.

Molecular Properties

Compound Name(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid
PubChem CID125473253
Molecular FormulaC22H43NO5
Molecular Weight401.59 g/mol
Exact Mass401.31
IUPAC Name(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid
SMILESCCCCCCCCCCCC[C@@H](CCC(=O)O)OC(=O)OCCCN(C)C
InChIInChI=1S/C22H43NO5/c1-4-5-6-7-8-9-10-11-12-13-15-20(16-17-21(24)25)28-22(26)27-19-14-18-23(2)3/h20H,4-19H2,1-3H3,(H,24,25)/t20-/m0/s1
InChIKeyGTUFLVAFBGMAQU-FQEVSTJZSA-N
XLogP5.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)propyl [(4R)-1-hydroxyhexadecan-4-yl] carbonate
CID 125470560
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
5-[2-[2-(1-carboxydecan-4-yloxycarbonyloxy)ethyl-[2-(dimethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoic acid
CID 175997278
4-[3-(diethylamino)propoxycarbonyloxy]-11-octanoyloxyundecanoic acid
CID 118168754
4-[3-[3-(dimethylamino)propoxycarbonyloxy]-17-octanoyloxy-16-(octanoyloxymethyl)heptadecoxy]-4-oxobutanoic acid
CID 122651868
3-(dimethylamino)propyl [(24Z,27Z)-tritriaconta-24,27-dien-16-yl] carbonate
CID 156666470
3-(dimethylamino)propyl [(21Z,24Z)-triaconta-21,24-dien-13-yl] carbonate;methane
CID 159010618
heptacosan-9-yl 9-[3-(dimethylamino)propoxycarbonyloxy]decanoate
CID 118168927
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-hydroxytridecyl] 9-pentyltetradecanoate
CID 118168932

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid?
The IUPAC name of (4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid (CID 125473253) is (4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid.
What is the SMILES notation for (4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid?
The canonical SMILES for (4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid is CCCCCCCCCCCC[C@@H](CCC(=O)O)OC(=O)OCCCN(C)C.
What is the InChIKey of (4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid?
The InChIKey is GTUFLVAFBGMAQU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H43NO5/c1-4-5-6-7-8-9-10-11-12-13-15-20(16-17-21(24)25)28-22(26)27-19-14-18-23(2)3/h20H,4-19H2,1-3H3,(H,24,25)/t20-/m0/s1.
What are the key properties of (4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid?
(4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid has a molecular weight of 401.59 g/mol, XLogP of 5.64, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoic acid is sourced from PubChem (CID 125473253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).