[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate

C40H77NO5 — CID 164503109

IUPAC[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate
SMILESCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C40H77NO5/c1-4-7-10-13-16-18-20-23-26-29-32-38(43)37(35-42)41-39(44)34-36(31-28-25-22-15-12-9-6-3)46-40(45)33-30-27-24-21-19-17-14-11-8-5-2/h11,14,36-38,42-43H,4-10,12-13,15-35H2,1-3H3,(H,41,44)/b14-11-
InChIKeyZLKRIFIWJXCSMD-KAMYIIQDSA-N
MW652.06 g/mol
LogP10.66
Rot. Bonds35

About [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate

[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate (PubChem CID 164503109) has the molecular formula C40H77NO5 and a molecular weight of 652.06 g/mol. Its IUPAC name is [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate
PubChem CID164503109
Molecular FormulaC40H77NO5
Molecular Weight652.06 g/mol
Exact Mass651.58
IUPAC Name[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate
SMILESCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C40H77NO5/c1-4-7-10-13-16-18-20-23-26-29-32-38(43)37(35-42)41-39(44)34-36(31-28-25-22-15-12-9-6-3)46-40(45)33-30-27-24-21-19-17-14-11-8-5-2/h11,14,36-38,42-43H,4-10,12-13,15-35H2,1-3H3,(H,41,44)/b14-11-
InChIKeyZLKRIFIWJXCSMD-KAMYIIQDSA-N
XLogP10.66
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.06
LogP ≤ 510.66
H-Bond Donors ≤ 53
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 [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate with MolForge

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Related Compounds

[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate
CID 164501331
[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate
CID 164509024
[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate
CID 164504599
[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate
CID 164503097
[(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate
CID 164505477
[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate
CID 164502239
[(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 164509430
[(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate
CID 164507573
[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 164510323
[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 164501150
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
CID 164504611
[(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate
CID 164502714

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate?
The IUPAC name of [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate (CID 164503109) is [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate.
What is the SMILES notation for [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate?
The canonical SMILES for [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate is CCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCC.
What is the InChIKey of [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate?
The InChIKey is ZLKRIFIWJXCSMD-KAMYIIQDSA-N. The full InChI is InChI=1S/C40H77NO5/c1-4-7-10-13-16-18-20-23-26-29-32-38(43)37(35-42)41-39(44)34-36(31-28-25-22-15-12-9-6-3)46-40(45)33-30-27-24-21-19-17-14-11-8-5-2/h11,14,36-38,42-43H,4-10,12-13,15-35H2,1-3H3,(H,41,44)/b14-11-.
What are the key properties of [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate?
[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate has a molecular weight of 652.06 g/mol, XLogP of 10.66, 35 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate is sourced from PubChem (CID 164503109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).