[3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate

C48H91NO6 — CID 155421264

IUPAC[3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate
SMILESCC/C=C\CC1C(CC(=O)OCC(COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CCC1OC(=O)CCN(C)C
InChIInChI=1S/C48H91NO6/c1-6-9-12-14-16-18-20-22-24-26-28-31-38-52-41-44(53-39-32-29-27-25-23-21-19-17-15-13-10-7-2)42-54-48(51)40-43-34-35-46(45(43)33-30-11-8-3)55-47(50)36-37-49(4)5/h11,30,43-46H,6-10,12-29,31-42H2,1-5H3/b30-11-
InChIKeyOELXHRMOZNFNRF-OHUIHDMLSA-N
MW778.26 g/mol
LogP12.97
Rot. Bonds40

About [3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate

[3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate (PubChem CID 155421264) has the molecular formula C48H91NO6 and a molecular weight of 778.26 g/mol. Its IUPAC name is [3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name[3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate
PubChem CID155421264
Molecular FormulaC48H91NO6
Molecular Weight778.26 g/mol
Exact Mass777.68
IUPAC Name[3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate
SMILESCC/C=C\CC1C(CC(=O)OCC(COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CCC1OC(=O)CCN(C)C
InChIInChI=1S/C48H91NO6/c1-6-9-12-14-16-18-20-22-24-26-28-31-38-52-41-44(53-39-32-29-27-25-23-21-19-17-15-13-10-7-2)42-54-48(51)40-43-34-35-46(45(43)33-30-11-8-3)55-47(50)36-37-49(4)5/h11,30,43-46H,6-10,12-29,31-42H2,1-5H3/b30-11-
InChIKeyOELXHRMOZNFNRF-OHUIHDMLSA-N
XLogP12.97
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.26
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[3-(dimethylamino)propoxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 166495430
1-[2-[3-[4-(dimethylamino)butanoyloxy]-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]oxyundecan-3-yl 7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoate
CID 166495383
2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propyl 2-[3-[2-(4-methylpiperazin-1-yl)acetyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 166495658
[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 2-(1-methylpyrrolidin-3-yl)acetate
CID 166495533
2,3-bis[8-(2-octylcyclopropyl)octoxy]propyl 2-[3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 166495394
[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-methylpyrrolidine-3-carboxylate
CID 167214201
2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate
CID 54294856
[3-[2-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1,3-dimethylpiperidine-3-carboxylate
CID 166495392
[3-[2-[3-[7-hexanoyloxy-6-(hexanoyloxymethyl)heptanoyl]oxyundecoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 1-methylpiperidine-4-carboxylate
CID 166495500
2,3-didecoxypropyl decanoate
CID 87344729
[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-[(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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate?
The IUPAC name of [3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate (CID 155421264) is [3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate.
What is the SMILES notation for [3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate?
The canonical SMILES for [3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate is CC/C=C\CC1C(CC(=O)OCC(COCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC)CCC1OC(=O)CCN(C)C.
What is the InChIKey of [3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate?
The InChIKey is OELXHRMOZNFNRF-OHUIHDMLSA-N. The full InChI is InChI=1S/C48H91NO6/c1-6-9-12-14-16-18-20-22-24-26-28-31-38-52-41-44(53-39-32-29-27-25-23-21-19-17-15-13-10-7-2)42-54-48(51)40-43-34-35-46(45(43)33-30-11-8-3)55-47(50)36-37-49(4)5/h11,30,43-46H,6-10,12-29,31-42H2,1-5H3/b30-11-.
What are the key properties of [3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate?
[3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate has a molecular weight of 778.26 g/mol, XLogP of 12.97, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2,3-di(tetradecoxy)propoxy]-2-oxoethyl]-2-[(Z)-pent-2-enyl]cyclopentyl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 155421264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).