1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate

C48H95NO8 — CID 145219694

IUPAC1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCCOC.CCCCCCCCCCCCCCCCCCOC(=O)CC(CC=O)NC(=O)OCCOCCOC
InChIInChI=1S/C29H55NO7.C19H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-28(32)26-27(19-20-31)30-29(33)37-25-24-35-23-22-34-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h20,27H,3-19,21-26H2,1-2H3,(H,30,33);3-19H2,1-2H3
InChIKeyBDPFWWHGGWAOEN-UHFFFAOYSA-N
MW814.29 g/mol
LogP13.42
Rot. Bonds45

About 1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate

1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate (PubChem CID 145219694) has the molecular formula C48H95NO8 and a molecular weight of 814.29 g/mol. Its IUPAC name is 1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Name1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate
PubChem CID145219694
Molecular FormulaC48H95NO8
Molecular Weight814.29 g/mol
Exact Mass813.71
IUPAC Name1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCCOC.CCCCCCCCCCCCCCCCCCOC(=O)CC(CC=O)NC(=O)OCCOCCOC
InChIInChI=1S/C29H55NO7.C19H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-28(32)26-27(19-20-31)30-29(33)37-25-24-35-23-22-34-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h20,27H,3-19,21-26H2,1-2H3,(H,30,33);3-19H2,1-2H3
InChIKeyBDPFWWHGGWAOEN-UHFFFAOYSA-N
XLogP13.42
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.29
LogP ≤ 513.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(9Z,12Z)-octadeca-9,12-dienyl] 3-(2-hydroxyethoxycarbonylamino)-5-oxopentanoate
CID 155015583
hexyl 3-(hexoxycarbonylamino)butanoate
CID 91729746
pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725948
heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725950
dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate
CID 87103755
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565
hexadecyl 4-(2-methoxyethoxy)butanoate
CID 121469419
octyl 4-(2-methoxyethoxy)butanoate
CID 121469621
heptyl 2-(2-methoxyethoxy)acetate
CID 18318708
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
[9-[[(2R)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-[[(2R)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(3-octanoyloxypropanoylamino)-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-9-oxononyl] octanoate
CID 164788306

Frequently Asked Questions

What is the IUPAC name of 1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate?
The IUPAC name of 1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate (CID 145219694) is 1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for 1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for 1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate is CCCCCCCCCCCCCCCCCCOC.CCCCCCCCCCCCCCCCCCOC(=O)CC(CC=O)NC(=O)OCCOCCOC.
What is the InChIKey of 1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate?
The InChIKey is BDPFWWHGGWAOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO7.C19H40O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-28(32)26-27(19-20-31)30-29(33)37-25-24-35-23-22-34-2;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h20,27H,3-19,21-26H2,1-2H3,(H,30,33);3-19H2,1-2H3.
What are the key properties of 1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate?
1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate has a molecular weight of 814.29 g/mol, XLogP of 13.42, 45 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyoctadecane;octadecyl 3-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 145219694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).