[3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate

C44H85NO4 — CID 166495477

IUPAC[3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)COC(=O)CC1CCC(OC(=O)CCCN(C)C)C1CCCCC
InChIInChI=1S/C44H85NO4/c1-6-9-12-14-16-18-20-22-24-27-30-39(31-28-25-23-21-19-17-15-13-10-7-2)38-48-44(47)37-40-34-35-42(41(40)32-26-11-8-3)49-43(46)33-29-36-45(4)5/h39-42H,6-38H2,1-5H3
InChIKeyHSLAFSZTSYEKOM-UHFFFAOYSA-N
MW692.17 g/mol
LogP13.02
Rot. Bonds35

About [3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate

[3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate (PubChem CID 166495477) has the molecular formula C44H85NO4 and a molecular weight of 692.17 g/mol. Its IUPAC name is [3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate
PubChem CID166495477
Molecular FormulaC44H85NO4
Molecular Weight692.17 g/mol
Exact Mass691.65
IUPAC Name[3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)COC(=O)CC1CCC(OC(=O)CCCN(C)C)C1CCCCC
InChIInChI=1S/C44H85NO4/c1-6-9-12-14-16-18-20-22-24-27-30-39(31-28-25-23-21-19-17-15-13-10-7-2)38-48-44(47)37-40-34-35-42(41(40)32-26-11-8-3)49-43(46)33-29-36-45(4)5/h39-42H,6-38H2,1-5H3
InChIKeyHSLAFSZTSYEKOM-UHFFFAOYSA-N
XLogP13.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.17
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate 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

1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate
CID 166495383
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
[3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate
CID 155421264
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
[2-[7-[(dimethylamino)methyl]hexadecyl]cyclopropyl] decanoate
CID 175869562
2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate
CID 177227224
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
CID 170609404
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[6-(2-hexyldecoxy)-6-oxohexanoyl]oxypropyl] 1-O-nonyl nonanedioate
CID 170167084
2-octyldodecyl docosanoate
CID 22623513
2-hexyldecyl hexadecanoate
CID 3017919

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate?
The IUPAC name of [3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate (CID 166495477) is [3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate?
The canonical SMILES for [3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate is CCCCCCCCCCCCC(CCCCCCCCCCCC)COC(=O)CC1CCC(OC(=O)CCCN(C)C)C1CCCCC.
What is the InChIKey of [3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate?
The InChIKey is HSLAFSZTSYEKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85NO4/c1-6-9-12-14-16-18-20-22-24-27-30-39(31-28-25-23-21-19-17-15-13-10-7-2)38-48-44(47)37-40-34-35-42(41(40)32-26-11-8-3)49-43(46)33-29-36-45(4)5/h39-42H,6-38H2,1-5H3.
What are the key properties of [3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate?
[3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate has a molecular weight of 692.17 g/mol, XLogP of 13.02, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 166495477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).