7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate

C55H92N2O12 — CID 176710466

IUPAC7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate
SMILESCCCCCCC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OC/C=C(/C)CCC=C(C)C)COC(=O)CCCCCC(=O)OC/C=C(/C)CCC=C(C)C)OC(=O)NCCN1CCCC1
InChIInChI=1S/C55H92N2O12/c1-8-9-10-13-26-49(69-55(63)56-35-38-57-36-18-19-37-57)31-32-54(62)68-43-48(41-66-52(60)29-16-11-14-27-50(58)64-39-33-46(6)24-20-22-44(2)3)42-67-53(61)30-17-12-15-28-51(59)65-40-34-47(7)25-21-23-45(4)5/h22-23,33-34,48-49H,8-21,24-32,35-43H2,1-7H3,(H,56,63)/b46-33-,47-34-
InChIKeySXPHXXPLZNNBTI-ATDPFJBRSA-N
MW973.34 g/mol
LogP11.55
Rot. Bonds40

About 7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate

7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate (PubChem CID 176710466) has the molecular formula C55H92N2O12 and a molecular weight of 973.34 g/mol. Its IUPAC name is 7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate.

Molecular Properties

Compound Name7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate
PubChem CID176710466
Molecular FormulaC55H92N2O12
Molecular Weight973.34 g/mol
Exact Mass972.67
IUPAC Name7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate
SMILESCCCCCCC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OC/C=C(/C)CCC=C(C)C)COC(=O)CCCCCC(=O)OC/C=C(/C)CCC=C(C)C)OC(=O)NCCN1CCCC1
InChIInChI=1S/C55H92N2O12/c1-8-9-10-13-26-49(69-55(63)56-35-38-57-36-18-19-37-57)31-32-54(62)68-43-48(41-66-52(60)29-16-11-14-27-50(58)64-39-33-46(6)24-20-22-44(2)3)42-67-53(61)30-17-12-15-28-51(59)65-40-34-47(7)25-21-23-45(4)5/h22-23,33-34,48-49H,8-21,24-32,35-43H2,1-7H3,(H,56,63)/b46-33-,47-34-
InChIKeySXPHXXPLZNNBTI-ATDPFJBRSA-N
XLogP11.55
TPSA173.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.34
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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 7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate with MolForge

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Related Compounds

7-O-[2-[[7-oxo-7-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]heptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(E)-3,7,11,15-tetramethylhexadec-2-enyl] heptanedioate
CID 176710491
7-O-[2-[[7-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(5-methyl-2-prop-1-en-2-ylhex-4-enyl) heptanedioate;molecular hydrogen
CID 176710487
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
CID 54293768
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(3-pentyloctyl) heptanedioate
CID 170736395
[7-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)octanoyloxy]propoxy]-7-oxoheptyl] 2-butyloctanoate
CID 170736393
1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
CID 164591054
[2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146664192
[2-[[2,2-dimethyl-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)nonanoyl]oxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146664153
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 174175102
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607

Frequently Asked Questions

What is the IUPAC name of 7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate?
The IUPAC name of 7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate (CID 176710466) is 7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate.
What is the SMILES notation for 7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate?
The canonical SMILES for 7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate is CCCCCCC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OC/C=C(/C)CCC=C(C)C)COC(=O)CCCCCC(=O)OC/C=C(/C)CCC=C(C)C)OC(=O)NCCN1CCCC1.
What is the InChIKey of 7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate?
The InChIKey is SXPHXXPLZNNBTI-ATDPFJBRSA-N. The full InChI is InChI=1S/C55H92N2O12/c1-8-9-10-13-26-49(69-55(63)56-35-38-57-36-18-19-37-57)31-32-54(62)68-43-48(41-66-52(60)29-16-11-14-27-50(58)64-39-33-46(6)24-20-22-44(2)3)42-67-53(61)30-17-12-15-28-51(59)65-40-34-47(7)25-21-23-45(4)5/h22-23,33-34,48-49H,8-21,24-32,35-43H2,1-7H3,(H,56,63)/b46-33-,47-34-.
What are the key properties of 7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate?
7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate has a molecular weight of 973.34 g/mol, XLogP of 11.55, 40 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[2-[[7-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-7-oxoheptanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] heptanedioate is sourced from PubChem (CID 176710466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).