[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate

C22H41NO7 — CID 177257164

IUPAC[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
SMILESCCCCCC(=O)OCC(COC(=O)CCC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C22H41NO7/c1-5-9-10-13-21(25)29-17-19(16-28-20(24)12-6-2)18-30-22(26)27-15-11-14-23(7-3)8-4/h19H,5-18H2,1-4H3
InChIKeyNDQZDSQQUJONJY-UHFFFAOYSA-N
MW431.57 g/mol
LogP3.95
Rot. Bonds18

About [2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate

[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate (PubChem CID 177257164) has the molecular formula C22H41NO7 and a molecular weight of 431.57 g/mol. Its IUPAC name is [2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate.

Molecular Properties

Compound Name[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
PubChem CID177257164
Molecular FormulaC22H41NO7
Molecular Weight431.57 g/mol
Exact Mass431.29
IUPAC Name[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate
SMILESCCCCCC(=O)OCC(COC(=O)CCC)COC(=O)OCCCN(CC)CC
InChIInChI=1S/C22H41NO7/c1-5-9-10-13-21(25)29-17-19(16-28-20(24)12-6-2)18-30-22(26)27-15-11-14-23(7-3)8-4/h19H,5-18H2,1-4H3
InChIKeyNDQZDSQQUJONJY-UHFFFAOYSA-N
XLogP3.95
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-iodo-7-oxoheptanoyl)oxypropyl] 1-O-methyl octanedioate
CID 162764422
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
3-(diethylamino)propyl octadecanoate
CID 139896219
1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
CID 162764282
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
CID 166501499
7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-nonoxy-7-oxoheptanoyl)oxy-2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]propyl] 1-O-nonyl heptanedioate
CID 168955678
CID 171827823
CID 171827823
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
bis[3-(diethylamino)propyl] carbonate
CID 18944359
(9Z,12Z)-2-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(7-hexyltridecanoyloxy)propyl]octadeca-9,12-dienoic acid
CID 146276399
6-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3-tricyclo[3.3.1.03,7]nonanyl)acetyl]oxypropyl] 1-O-[(Z)-non-3-enyl] hexanedioate
CID 167242259

Frequently Asked Questions

What is the IUPAC name of [2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate?
The IUPAC name of [2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate (CID 177257164) is [2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate.
What is the SMILES notation for [2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate?
The canonical SMILES for [2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate is CCCCCC(=O)OCC(COC(=O)CCC)COC(=O)OCCCN(CC)CC.
What is the InChIKey of [2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate?
The InChIKey is NDQZDSQQUJONJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO7/c1-5-9-10-13-21(25)29-17-19(16-28-20(24)12-6-2)18-30-22(26)27-15-11-14-23(7-3)8-4/h19H,5-18H2,1-4H3.
What are the key properties of [2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate?
[2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate has a molecular weight of 431.57 g/mol, XLogP of 3.95, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butanoyloxymethyl)-3-[3-(diethylamino)propoxycarbonyloxy]propyl] hexanoate is sourced from PubChem (CID 177257164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).