4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate

C53H89NO9 — CID 177137625

IUPAC4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCC(=O)OCC12CN(CCCCOCc3ccccc3)CC(COC(=O)CCC(=O)OCCC(CCCCC)CCCCC)(C1)C2
InChIInChI=1S/C53H89NO9/c1-5-9-14-22-45(23-15-10-6-2)32-36-60-48(55)28-30-50(57)62-43-52-39-53(40-52,42-54(41-52)34-20-21-35-59-38-47-26-18-13-19-27-47)44-63-51(58)31-29-49(56)61-37-33-46(24-16-11-7-3)25-17-12-8-4/h13,18-19,26-27,45-46H,5-12,14-17,20-25,28-44H2,1-4H3
InChIKeyJSBUMZARAMBMGH-UHFFFAOYSA-N
MW884.29 g/mol
LogP12.13
Rot. Bonds39

About 4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate

4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate (PubChem CID 177137625) has the molecular formula C53H89NO9 and a molecular weight of 884.29 g/mol. Its IUPAC name is 4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate.

Molecular Properties

Compound Name4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate
PubChem CID177137625
Molecular FormulaC53H89NO9
Molecular Weight884.29 g/mol
Exact Mass883.65
IUPAC Name4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCC(=O)OCC12CN(CCCCOCc3ccccc3)CC(COC(=O)CCC(=O)OCCC(CCCCC)CCCCC)(C1)C2
InChIInChI=1S/C53H89NO9/c1-5-9-14-22-45(23-15-10-6-2)32-36-60-48(55)28-30-50(57)62-43-52-39-53(40-52,42-54(41-52)34-20-21-35-59-38-47-26-18-13-19-27-47)44-63-51(58)31-29-49(56)61-37-33-46(24-16-11-7-3)25-17-12-8-4/h13,18-19,26-27,45-46H,5-12,14-17,20-25,28-44H2,1-4H3
InChIKeyJSBUMZARAMBMGH-UHFFFAOYSA-N
XLogP12.13
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.29
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate with MolForge

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Related Compounds

bis(3-pentyloctyl) 3-[9-(4-phenylmethoxybutyl)-3,9-diazaspiro[5.5]undecan-3-yl]pentanedioate
CID 171548590
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
9-O-[2-methyl-4-(2-methyl-4-phenylmethoxybutan-2-yl)oxybutan-2-yl] 1-O-(3-pentyldecyl) nonanedioate
CID 177206459
[2-(1-hydroxyoctoxymethyl)-6-phenylmethoxyhexyl] octanoate
CID 170035753
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324
4-O-benzyl 1-O-octyl butanedioate
CID 528266
nonanoic acid;3-phenylmethoxypropyl octanoate
CID 168884740
2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
CID 169059655
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
2-[1-(4-butoxybutyl)-4-[2-oxo-2-(3-pentyloctoxy)ethyl]piperidin-4-yl]acetic acid
CID 169079693

Frequently Asked Questions

What is the IUPAC name of 4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate?
The IUPAC name of 4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate (CID 177137625) is 4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate.
What is the SMILES notation for 4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate?
The canonical SMILES for 4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate is CCCCCC(CCCCC)CCOC(=O)CCC(=O)OCC12CN(CCCCOCc3ccccc3)CC(COC(=O)CCC(=O)OCCC(CCCCC)CCCCC)(C1)C2.
What is the InChIKey of 4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate?
The InChIKey is JSBUMZARAMBMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H89NO9/c1-5-9-14-22-45(23-15-10-6-2)32-36-60-48(55)28-30-50(57)62-43-52-39-53(40-52,42-54(41-52)34-20-21-35-59-38-47-26-18-13-19-27-47)44-63-51(58)31-29-49(56)61-37-33-46(24-16-11-7-3)25-17-12-8-4/h13,18-19,26-27,45-46H,5-12,14-17,20-25,28-44H2,1-4H3.
What are the key properties of 4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate?
4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate has a molecular weight of 884.29 g/mol, XLogP of 12.13, 39 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[5-[[4-oxo-4-(3-pentyloctoxy)butanoyl]oxymethyl]-3-(4-phenylmethoxybutyl)-3-azabicyclo[3.1.1]heptan-1-yl]methyl] 1-O-(3-pentyloctyl) butanedioate is sourced from PubChem (CID 177137625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).