dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate

C45H87NO5 — CID 88931900

IUPACdimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate
SMILESC=C(NC(CCC(=O)OC)C(=O)OC)OC(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H87NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(51-41(3)46-43(45(48)50-5)39-40-44(47)49-4)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42-43,46H,3,6-40H2,1-2,4-5H3
InChIKeyFUEVNEJUSQJJFT-UHFFFAOYSA-N
MW722.19 g/mol
LogP13.84
Rot. Bonds41

About dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate

dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate (PubChem CID 88931900) has the molecular formula C45H87NO5 and a molecular weight of 722.19 g/mol. Its IUPAC name is dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate
PubChem CID88931900
Molecular FormulaC45H87NO5
Molecular Weight722.19 g/mol
Exact Mass721.66
IUPAC Namedimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate
SMILESC=C(NC(CCC(=O)OC)C(=O)OC)OC(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H87NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(51-41(3)46-43(45(48)50-5)39-40-44(47)49-4)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42-43,46H,3,6-40H2,1-2,4-5H3
InChIKeyFUEVNEJUSQJJFT-UHFFFAOYSA-N
XLogP13.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.19
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
dihexadecan-7-yl (2S)-2-(dodecanoylamino)pentanedioate
CID 166163644
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
dimethyl (2R)-2-[[(2S)-2-(octadecanoylamino)propanoyl]amino]pentanedioate
CID 88596033
dimethyl 2-(tert-butylamino)pentanedioate;ethane;formic acid;heptane
CID 143896151
methyl (13R)-13-methoxynonadecanoate
CID 163048020
methyl 4-hydroxyoctadecanoate
CID 559005
methyl 9-acetyloxyoctadecanoate;methyl 9,13-diacetyloxyoctadecanoate;methyl hexadecanoate;methyl octadecanoate
CID 159123511
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615
(18-ethoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate;methyl 12-hydroxyoctadecanoate
CID 158377964
dimethyl (2R)-2-[[(2S)-2-amino-3-octadecanoyloxypropanoyl]amino]pentanedioate;hydrochloride
CID 88735178

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate?
The IUPAC name of dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate (CID 88931900) is dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate.
What is the SMILES notation for dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate?
The canonical SMILES for dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate is C=C(NC(CCC(=O)OC)C(=O)OC)OC(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate?
The InChIKey is FUEVNEJUSQJJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H87NO5/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(51-41(3)46-43(45(48)50-5)39-40-44(47)49-4)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42-43,46H,3,6-40H2,1-2,4-5H3.
What are the key properties of dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate?
dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate has a molecular weight of 722.19 g/mol, XLogP of 13.84, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-hexatriacontan-18-yloxyethenylamino)pentanedioate is sourced from PubChem (CID 88931900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).