[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate

C38H65NO7 — CID 155324051

IUPAC[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC12CC3CC(CC(C3)C1)C2)COC(=O)OCCCN1CCCC1
InChIInChI=1S/C38H65NO7/c1-2-3-4-5-6-7-8-9-10-11-12-16-35(40)44-28-34(30-46-37(42)43-20-15-19-39-17-13-14-18-39)29-45-36(41)27-38-24-31-21-32(25-38)23-33(22-31)26-38/h31-34H,2-30H2,1H3
InChIKeyGJWJPIBURBKUEL-UHFFFAOYSA-N
MW647.94 g/mol
LogP8.64
Rot. Bonds24

About [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate

[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate (PubChem CID 155324051) has the molecular formula C38H65NO7 and a molecular weight of 647.94 g/mol. Its IUPAC name is [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate.

Molecular Properties

Compound Name[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate
PubChem CID155324051
Molecular FormulaC38H65NO7
Molecular Weight647.94 g/mol
Exact Mass647.48
IUPAC Name[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC12CC3CC(CC(C3)C1)C2)COC(=O)OCCCN1CCCC1
InChIInChI=1S/C38H65NO7/c1-2-3-4-5-6-7-8-9-10-11-12-16-35(40)44-28-34(30-46-37(42)43-20-15-19-39-17-13-14-18-39)29-45-36(41)27-38-24-31-21-32(25-38)23-33(22-31)26-38/h31-34H,2-30H2,1H3
InChIKeyGJWJPIBURBKUEL-UHFFFAOYSA-N
XLogP8.64
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.94
LogP ≤ 58.64
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'}

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Related Compounds

[2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate
CID 174010771
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
CID 162764275
8-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 1-O-[2-(1-adamantyl)ethyl] octanedioate
CID 167242254
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate
CID 162764437
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
CID 176584161
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxypropyl] 1-(1-ethylpiperidin-4-yl)piperidine-4-carboxylate
CID 176584135
7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate
CID 168955681
1-O-[2-(1-adamantyl)ethyl] 8-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]oxypropyl] octanedioate
CID 167242255
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
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
2-[4-[2-[2-(1-adamantyl)acetyl]oxyethyl]-1-(4-hydroxybutyl)piperidin-4-yl]ethyl 4,4-bis(nonylsulfanyl)butanoate
CID 178085199
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate?
The IUPAC name of [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate (CID 155324051) is [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate.
What is the SMILES notation for [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate?
The canonical SMILES for [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(COC(=O)CC12CC3CC(CC(C3)C1)C2)COC(=O)OCCCN1CCCC1.
What is the InChIKey of [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate?
The InChIKey is GJWJPIBURBKUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H65NO7/c1-2-3-4-5-6-7-8-9-10-11-12-16-35(40)44-28-34(30-46-37(42)43-20-15-19-39-17-13-14-18-39)29-45-36(41)27-38-24-31-21-32(25-38)23-33(22-31)26-38/h31-34H,2-30H2,1H3.
What are the key properties of [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate?
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate has a molecular weight of 647.94 g/mol, XLogP of 8.64, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate is sourced from PubChem (CID 155324051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).