dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate

C45H87NO7 — CID 87103755

IUPACdioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)OCCOC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H87NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-51-43(47)37-36-42(46-45(49)53-41-40-50-3)44(48)52-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3,(H,46,49)
InChIKeyZKKLWNYCVSJLCJ-UHFFFAOYSA-N
MW754.19 g/mol
LogP13.12
Rot. Bonds42

About dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate

dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate (PubChem CID 87103755) has the molecular formula C45H87NO7 and a molecular weight of 754.19 g/mol. Its IUPAC name is dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Namedioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate
PubChem CID87103755
Molecular FormulaC45H87NO7
Molecular Weight754.19 g/mol
Exact Mass753.65
IUPAC Namedioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)OCCOC)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H87NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-51-43(47)37-36-42(46-45(49)53-41-40-50-3)44(48)52-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3,(H,46,49)
InChIKeyZKKLWNYCVSJLCJ-UHFFFAOYSA-N
XLogP13.12
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.19
LogP ≤ 513.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
pentadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725948
heptadecyl 2-(2-methoxyethoxycarbonylamino)pent-4-enoate
CID 91725950
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101

Frequently Asked Questions

What is the IUPAC name of dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate?
The IUPAC name of dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate (CID 87103755) is dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate.
What is the SMILES notation for dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate?
The canonical SMILES for dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)OCCOC)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate?
The InChIKey is ZKKLWNYCVSJLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H87NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-51-43(47)37-36-42(46-45(49)53-41-40-50-3)44(48)52-39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3,(H,46,49).
What are the key properties of dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate?
dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate has a molecular weight of 754.19 g/mol, XLogP of 13.12, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl 2-(2-methoxyethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 87103755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).