5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate

C45H84N2O5 — CID 177257118

IUPAC5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(=O)NCC(C)COC(=O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H84N2O5/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-32-38-46-45(50)47-39-41(4)40-51-43(48)36-33-37-44(49)52-42(34-30-27-15-12-9-6-2)35-31-28-16-13-10-7-3/h17-18,20-21,41-42H,5-16,19,22-40H2,1-4H3,(H2,46,47,50)/b18-17-,21-20-
InChIKeyROIZXDXXKGKIFB-KSWDIIKGSA-N
MW733.18 g/mol
LogP12.86
Rot. Bonds38

About 5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate

5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate (PubChem CID 177257118) has the molecular formula C45H84N2O5 and a molecular weight of 733.18 g/mol. Its IUPAC name is 5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate.

Molecular Properties

Compound Name5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate
PubChem CID177257118
Molecular FormulaC45H84N2O5
Molecular Weight733.18 g/mol
Exact Mass732.64
IUPAC Name5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCNC(=O)NCC(C)COC(=O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H84N2O5/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-32-38-46-45(50)47-39-41(4)40-51-43(48)36-33-37-44(49)52-42(34-30-27-15-12-9-6-2)35-31-28-16-13-10-7-3/h17-18,20-21,41-42H,5-16,19,22-40H2,1-4H3,(H2,46,47,50)/b18-17-,21-20-
InChIKeyROIZXDXXKGKIFB-KSWDIIKGSA-N
XLogP12.86
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.18
LogP ≤ 512.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate with MolForge

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Launch Full Analysis

Related Compounds

heptadecan-9-yl 8-[[3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoylamino]-2-methylpropyl]carbamoylamino]octanoate
CID 177257089
2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 132975518
[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(methylamino)butanoate
CID 139503106
[(2S)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] docosanoate
CID 131761697
[3-[(Z)-dodec-5-enoyl]oxy-2-nonadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 138177588
[(2S)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-icos-11-enoate
CID 131761275
[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
CID 131764514
[(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 131753576
2,3-di(octanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 44513384
[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (Z)-icos-11-enoate
CID 131753779
[3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (Z)-henicos-9-enoate
CID 138134829
[(2S)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 131753574

Frequently Asked Questions

What is the IUPAC name of 5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate?
The IUPAC name of 5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate (CID 177257118) is 5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate.
What is the SMILES notation for 5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate?
The canonical SMILES for 5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate is CCCCC/C=C\C/C=C\CCCCCCCCNC(=O)NCC(C)COC(=O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate?
The InChIKey is ROIZXDXXKGKIFB-KSWDIIKGSA-N. The full InChI is InChI=1S/C45H84N2O5/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-32-38-46-45(50)47-39-41(4)40-51-43(48)36-33-37-44(49)52-42(34-30-27-15-12-9-6-2)35-31-28-16-13-10-7-3/h17-18,20-21,41-42H,5-16,19,22-40H2,1-4H3,(H2,46,47,50)/b18-17-,21-20-.
What are the key properties of 5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate?
5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate has a molecular weight of 733.18 g/mol, XLogP of 12.86, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-heptadecan-9-yl 1-O-[2-methyl-3-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoylamino]propyl] pentanedioate is sourced from PubChem (CID 177257118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).