1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate

C49H87NO10 — CID 166495383

IUPAC1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate
SMILESCC/C=C\CC1C(CC(=O)OCCC(CCCCCCCC)OC(=O)CCCCC(COC(=O)CCCCC)COC(=O)CCCCC)CCC1OC(=O)CCCN(C)C
InChIInChI=1S/C49H87NO10/c1-7-11-15-16-17-21-26-42(34-36-56-49(55)37-41-32-33-44(43(41)27-18-12-8-2)60-48(54)31-24-35-50(5)6)59-47(53)30-23-22-25-40(38-57-45(51)28-19-13-9-3)39-58-46(52)29-20-14-10-4/h12,18,40-44H,7-11,13-17,19-39H2,1-6H3/b18-12-
InChIKeyBEHWBYIOZQUVCM-PDGQHHTCSA-N
MW850.23 g/mol
LogP11.03
Rot. Bonds38

About 1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate

1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate (PubChem CID 166495383) has the molecular formula C49H87NO10 and a molecular weight of 850.23 g/mol. Its IUPAC name is 1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate.

Molecular Properties

Compound Name1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate
PubChem CID166495383
Molecular FormulaC49H87NO10
Molecular Weight850.23 g/mol
Exact Mass849.63
IUPAC Name1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate
SMILESCC/C=C\CC1C(CC(=O)OCCC(CCCCCCCC)OC(=O)CCCCC(COC(=O)CCCCC)COC(=O)CCCCC)CCC1OC(=O)CCCN(C)C
InChIInChI=1S/C49H87NO10/c1-7-11-15-16-17-21-26-42(34-36-56-49(55)37-41-32-33-44(43(41)27-18-12-8-2)60-48(54)31-24-35-50(5)6)59-47(53)30-23-22-25-40(38-57-45(51)28-19-13-9-3)39-58-46(52)29-20-14-10-4/h12,18,40-44H,7-11,13-17,19-39H2,1-6H3/b18-12-
InChIKeyBEHWBYIOZQUVCM-PDGQHHTCSA-N
XLogP11.03
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.23
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate 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

[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495500
[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidin-1-ide-3-carboxylate;molybdenum
CID 155743259
[3-[2-[(12Z,15Z)-3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyhenicosa-12,15-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpyrrolidine-3-carboxylate
CID 166495356
[3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate
CID 155421264
[3-[2-(2-dodecyltetradecoxy)-2-oxoethyl]-2-pentylcyclopentyl] 4-(dimethylamino)butanoate
CID 166495477
[3-[2-[(11Z,14Z)-2-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyicosa-11,14-dienoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,4-dimethylpiperidine-4-carboxylate
CID 166495584
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
[2-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxy-1-[(8S,10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl] 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate
CID 167213930
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl 7-octanoyloxy-6-(octanoyloxymethyl)heptanoate
CID 118168804
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate?
The IUPAC name of 1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate (CID 166495383) is 1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate.
What is the SMILES notation for 1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate?
The canonical SMILES for 1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate is CC/C=C\CC1C(CC(=O)OCCC(CCCCCCCC)OC(=O)CCCCC(COC(=O)CCCCC)COC(=O)CCCCC)CCC1OC(=O)CCCN(C)C.
What is the InChIKey of 1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate?
The InChIKey is BEHWBYIOZQUVCM-PDGQHHTCSA-N. The full InChI is InChI=1S/C49H87NO10/c1-7-11-15-16-17-21-26-42(34-36-56-49(55)37-41-32-33-44(43(41)27-18-12-8-2)60-48(54)31-24-35-50(5)6)59-47(53)30-23-22-25-40(38-57-45(51)28-19-13-9-3)39-58-46(52)29-20-14-10-4/h12,18,40-44H,7-11,13-17,19-39H2,1-6H3/b18-12-.
What are the key properties of 1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate?
1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate has a molecular weight of 850.23 g/mol, XLogP of 11.03, 38 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate is sourced from PubChem (CID 166495383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).