5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate

C40H75NO7 — CID 174437759

IUPAC5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCC(=O)OC(=O)CCC(N)C(=O)OCCCCCCCC
InChIInChI=1S/C25H47NO5.C15H28O2/c1-3-5-7-9-11-12-13-14-16-18-23(27)31-24(28)20-19-22(26)25(29)30-21-17-15-10-8-6-4-2;1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h22H,3-21,26H2,1-2H3;4H,2-3,5-14H2,1H3
InChIKeyOIPPHYDJEXIADI-UHFFFAOYSA-N
MW682.04 g/mol
LogP10.62
Rot. Bonds33

About 5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate

5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate (PubChem CID 174437759) has the molecular formula C40H75NO7 and a molecular weight of 682.04 g/mol. Its IUPAC name is 5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate.

Molecular Properties

Compound Name5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate
PubChem CID174437759
Molecular FormulaC40H75NO7
Molecular Weight682.04 g/mol
Exact Mass681.55
IUPAC Name5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCC(=O)OC(=O)CCC(N)C(=O)OCCCCCCCC
InChIInChI=1S/C25H47NO5.C15H28O2/c1-3-5-7-9-11-12-13-14-16-18-23(27)31-24(28)20-19-22(26)25(29)30-21-17-15-10-8-6-4-2;1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h22H,3-21,26H2,1-2H3;4H,2-3,5-14H2,1H3
InChIKeyOIPPHYDJEXIADI-UHFFFAOYSA-N
XLogP10.62
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.04
LogP ≤ 510.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-prop-2-enoyloxyhexyl octanoate
CID 54500825
sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride
CID 174513542
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
dihexyl (2R)-2-aminopentanedioate
CID 87498981
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023

Frequently Asked Questions

What is the IUPAC name of 5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate?
The IUPAC name of 5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate (CID 174437759) is 5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate.
What is the SMILES notation for 5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate?
The canonical SMILES for 5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCC(=O)OC(=O)CCC(N)C(=O)OCCCCCCCC.
What is the InChIKey of 5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate?
The InChIKey is OIPPHYDJEXIADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO5.C15H28O2/c1-3-5-7-9-11-12-13-14-16-18-23(27)31-24(28)20-19-22(26)25(29)30-21-17-15-10-8-6-4-2;1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h22H,3-21,26H2,1-2H3;4H,2-3,5-14H2,1H3.
What are the key properties of 5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate?
5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate has a molecular weight of 682.04 g/mol, XLogP of 10.62, 33 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate is sourced from PubChem (CID 174437759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).