6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate

C56H95NO10 — CID 176711103

IUPAC6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate
SMILESCC/C=C\CCCC(CCC/C=C\CC)COC(=O)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OCC(CCC/C=C\CC)CCC/C=C\CC)COC(=O)CCCN1CCCC1
InChIInChI=1S/C56H95NO10/c1-5-9-13-17-21-32-49(33-22-18-14-10-6-2)44-63-52(58)36-25-27-38-54(60)65-46-51(48-67-56(62)40-31-43-57-41-29-30-42-57)47-66-55(61)39-28-26-37-53(59)64-45-50(34-23-19-15-11-7-3)35-24-20-16-12-8-4/h9-16,49-51H,5-8,17-48H2,1-4H3/b13-9-,14-10-,15-11-,16-12-
InChIKeyDLUYWKMVYJDRPV-NONDJZLBSA-N
MW942.37 g/mol
LogP13.09
Rot. Bonds44

About 6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate

6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate (PubChem CID 176711103) has the molecular formula C56H95NO10 and a molecular weight of 942.37 g/mol. Its IUPAC name is 6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate.

Molecular Properties

Compound Name6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate
PubChem CID176711103
Molecular FormulaC56H95NO10
Molecular Weight942.37 g/mol
Exact Mass941.70
IUPAC Name6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate
SMILESCC/C=C\CCCC(CCC/C=C\CC)COC(=O)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OCC(CCC/C=C\CC)CCC/C=C\CC)COC(=O)CCCN1CCCC1
InChIInChI=1S/C56H95NO10/c1-5-9-13-17-21-32-49(33-22-18-14-10-6-2)44-63-52(58)36-25-27-38-54(60)65-46-51(48-67-56(62)40-31-43-57-41-29-30-42-57)47-66-55(61)39-28-26-37-53(59)64-45-50(34-23-19-15-11-7-3)35-24-20-16-12-8-4/h9-16,49-51H,5-8,17-48H2,1-4H3/b13-9-,14-10-,15-11-,16-12-
InChIKeyDLUYWKMVYJDRPV-NONDJZLBSA-N
XLogP13.09
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds44
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.37
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate with MolForge

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Related Compounds

[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170918323
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
[2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170917121
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 160731846
2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate
CID 170072525
(5-methyl-2-propan-2-ylhexyl) (20Z,23Z)-10-(2-piperidin-1-ylethyl)nonacosa-20,23-dienoate
CID 166035409
(Z)-2-[1-[(Z)-octadec-9-enoyl]oxy-4-pyrrolidin-1-ylbutan-2-yl]octadec-9-enoic acid
CID 152587343
bis(2-propylheptyl) (E)-octadec-9-enedioate
CID 138606759
2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate
CID 171640456
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
ethyl 4-piperidin-1-ylbutanoate
CID 14044356

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate?
The IUPAC name of 6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate (CID 176711103) is 6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate.
What is the SMILES notation for 6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate?
The canonical SMILES for 6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate is CC/C=C\CCCC(CCC/C=C\CC)COC(=O)CCCCC(=O)OCC(COC(=O)CCCCC(=O)OCC(CCC/C=C\CC)CCC/C=C\CC)COC(=O)CCCN1CCCC1.
What is the InChIKey of 6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate?
The InChIKey is DLUYWKMVYJDRPV-NONDJZLBSA-N. The full InChI is InChI=1S/C56H95NO10/c1-5-9-13-17-21-32-49(33-22-18-14-10-6-2)44-63-52(58)36-25-27-38-54(60)65-46-51(48-67-56(62)40-31-43-57-41-29-30-42-57)47-66-55(61)39-28-26-37-53(59)64-45-50(34-23-19-15-11-7-3)35-24-20-16-12-8-4/h9-16,49-51H,5-8,17-48H2,1-4H3/b13-9-,14-10-,15-11-,16-12-.
What are the key properties of 6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate?
6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate has a molecular weight of 942.37 g/mol, XLogP of 13.09, 44 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-[[6-[(Z)-2-[(Z)-hept-4-enyl]non-6-enoxy]-6-oxohexanoyl]oxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 1-O-[(Z)-2-[(Z)-hept-4-enyl]non-6-enyl] hexanedioate is sourced from PubChem (CID 176711103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).