1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate

C53H95NO11 — CID 164591281

IUPAC1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate
SMILESCCC=CCCCCOC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OCCC(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
InChIInChI=1S/C53H95NO11/c1-6-11-15-18-20-26-38-60-52(61-39-27-21-19-16-12-7-2)35-34-51(57)63-44-48(45-65-53(58)64-42-47-31-28-37-54(10-5)41-47)43-62-50(56)33-25-22-24-32-49(55)59-40-36-46(29-14-9-4)30-23-17-13-8-3/h11-12,15-16,46-48,52H,6-10,13-14,17-45H2,1-5H3/b15-11-,16-12?
InChIKeyBDLJKISARMRLSQ-MSWBCGDUSA-N
MW922.34 g/mol
LogP12.65
Rot. Bonds43

About 1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate

1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate (PubChem CID 164591281) has the molecular formula C53H95NO11 and a molecular weight of 922.34 g/mol. Its IUPAC name is 1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate.

Molecular Properties

Compound Name1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate
PubChem CID164591281
Molecular FormulaC53H95NO11
Molecular Weight922.34 g/mol
Exact Mass921.69
IUPAC Name1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate
SMILESCCC=CCCCCOC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OCCC(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
InChIInChI=1S/C53H95NO11/c1-6-11-15-18-20-26-38-60-52(61-39-27-21-19-16-12-7-2)35-34-51(57)63-44-48(45-65-53(58)64-42-47-31-28-37-54(10-5)41-47)43-62-50(56)33-25-22-24-32-49(55)59-40-36-46(29-14-9-4)30-23-17-13-8-3/h11-12,15-16,46-48,52H,6-10,13-14,17-45H2,1-5H3/b15-11-,16-12?
InChIKeyBDLJKISARMRLSQ-MSWBCGDUSA-N
XLogP12.65
TPSA136.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.34
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate with MolForge

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Related Compounds

7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-butylnonyl) heptanedioate
CID 167540655
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate
CID 164591182
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-dec-4-enyl] octanedioate
CID 164591170
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-butylnonyl) heptanedioate;6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) hexanedioate;6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) hexanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6-O-undecan-3-yl hexanedioate
CID 167583684
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate
CID 164591268
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-oct-3-enyl] hexanedioate
CID 164591251
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane
CID 164591221
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-oct-3-ynyl octanedioate
CID 164591220
[8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate
CID 167703624
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate
CID 164591236
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-dec-4-enyl] octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-oct-3-ynyl octanedioate
CID 167666938
[2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate
CID 164591259

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate?
The IUPAC name of 1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate (CID 164591281) is 1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate.
What is the SMILES notation for 1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate?
The canonical SMILES for 1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate is CCC=CCCCCOC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OCCC(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.
What is the InChIKey of 1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate?
The InChIKey is BDLJKISARMRLSQ-MSWBCGDUSA-N. The full InChI is InChI=1S/C53H95NO11/c1-6-11-15-18-20-26-38-60-52(61-39-27-21-19-16-12-7-2)35-34-51(57)63-44-48(45-65-53(58)64-42-47-31-28-37-54(10-5)41-47)43-62-50(56)33-25-22-24-32-49(55)59-40-36-46(29-14-9-4)30-23-17-13-8-3/h11-12,15-16,46-48,52H,6-10,13-14,17-45H2,1-5H3/b15-11-,16-12?.
What are the key properties of 1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate?
1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate has a molecular weight of 922.34 g/mol, XLogP of 12.65, 43 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate is sourced from PubChem (CID 164591281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).