[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate

C43H85NO5 — CID 164508943

IUPAC[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate
SMILESCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C43H85NO5/c1-4-7-10-13-16-19-21-23-26-29-32-35-41(46)40(38-45)44-42(47)37-39(34-31-28-25-22-18-15-12-9-6-3)49-43(48)36-33-30-27-24-20-17-14-11-8-5-2/h39-41,45-46H,4-38H2,1-3H3,(H,44,47)
InChIKeyZWVYOKVPMNOKOH-UHFFFAOYSA-N
MW696.15 g/mol
LogP12.06
Rot. Bonds39

About [1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate

[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate (PubChem CID 164508943) has the molecular formula C43H85NO5 and a molecular weight of 696.15 g/mol. Its IUPAC name is [1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate
PubChem CID164508943
Molecular FormulaC43H85NO5
Molecular Weight696.15 g/mol
Exact Mass695.64
IUPAC Name[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate
SMILESCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C43H85NO5/c1-4-7-10-13-16-19-21-23-26-29-32-35-41(46)40(38-45)44-42(47)37-39(34-31-28-25-22-18-15-12-9-6-3)49-43(48)36-33-30-27-24-20-17-14-11-8-5-2/h39-41,45-46H,4-38H2,1-3H3,(H,44,47)
InChIKeyZWVYOKVPMNOKOH-UHFFFAOYSA-N
XLogP12.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.15
LogP ≤ 512.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohexadecan-3-yl] henicosanoate
CID 164504297
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxononadecan-3-yl] dodecanoate
CID 164503561
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] octadecanoate
CID 164504327
[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
[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxododecan-3-yl] (Z)-tridec-9-enoate
CID 164503109
[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate
CID 164501331
[(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate
CID 164502714
[(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 164509430
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate
CID 164502695

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate?
The IUPAC name of [1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate (CID 164508943) is [1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate.
What is the SMILES notation for [1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate?
The canonical SMILES for [1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate is CCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate?
The InChIKey is ZWVYOKVPMNOKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85NO5/c1-4-7-10-13-16-19-21-23-26-29-32-35-41(46)40(38-45)44-42(47)37-39(34-31-28-25-22-18-15-12-9-6-3)49-43(48)36-33-30-27-24-20-17-14-11-8-5-2/h39-41,45-46H,4-38H2,1-3H3,(H,44,47).
What are the key properties of [1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate?
[1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate has a molecular weight of 696.15 g/mol, XLogP of 12.06, 39 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxotetradecan-3-yl] tridecanoate is sourced from PubChem (CID 164508943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).