ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one

C32H65NO4 — CID 170312287

IUPACethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one
SMILESCCCCCCCCCCCC(=O)CCCNCCCC(=O)CCCCCCCCCCC.OCCO
InChIInChI=1S/C30H59NO2.C2H6O2/c1-3-5-7-9-11-13-15-17-19-23-29(32)25-21-27-31-28-22-26-30(33)24-20-18-16-14-12-10-8-6-4-2;3-1-2-4/h31H,3-28H2,1-2H3;3-4H,1-2H2
InChIKeyAMZALDCJMSNJIS-UHFFFAOYSA-N
MW527.88 g/mol
LogP8.09
Rot. Bonds29

About ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one

ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one (PubChem CID 170312287) has the molecular formula C32H65NO4 and a molecular weight of 527.88 g/mol. Its IUPAC name is ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one.

Molecular Properties

Compound Nameethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one
PubChem CID170312287
Molecular FormulaC32H65NO4
Molecular Weight527.88 g/mol
Exact Mass527.49
IUPAC Nameethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one
SMILESCCCCCCCCCCCC(=O)CCCNCCCC(=O)CCCCCCCCCCC.OCCO
InChIInChI=1S/C30H59NO2.C2H6O2/c1-3-5-7-9-11-13-15-17-19-23-29(32)25-21-27-31-28-22-26-30(33)24-20-18-16-14-12-10-8-6-4-2;3-1-2-4/h31H,3-28H2,1-2H3;3-4H,1-2H2
InChIKeyAMZALDCJMSNJIS-UHFFFAOYSA-N
XLogP8.09
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 58.09
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-(butylamino)nonadecan-4-one
CID 156784591
1-(3,3-dihydroxypropylamino)heptadecan-4-one
CID 87068209
12-hydroxy-N-[5-(7-oxopentapentacontylamino)pentyl]dodecanamide
CID 158068509
1-hydroxynonadecan-4-one
CID 91351841
1-hydroxytridecan-7-one
CID 87401341
28-hydroxyoctacosan-7-one
CID 15088059
1-hydroxydotriacontan-15-one
CID 71420958
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one?
The IUPAC name of ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one (CID 170312287) is ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one.
What is the SMILES notation for ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one?
The canonical SMILES for ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one is CCCCCCCCCCCC(=O)CCCNCCCC(=O)CCCCCCCCCCC.OCCO.
What is the InChIKey of ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one?
The InChIKey is AMZALDCJMSNJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO2.C2H6O2/c1-3-5-7-9-11-13-15-17-19-23-29(32)25-21-27-31-28-22-26-30(33)24-20-18-16-14-12-10-8-6-4-2;3-1-2-4/h31H,3-28H2,1-2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one?
ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one has a molecular weight of 527.88 g/mol, XLogP of 8.09, 29 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;1-(4-oxopentadecylamino)pentadecan-4-one is sourced from PubChem (CID 170312287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).