ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate

C28H57NO2 — CID 20571646

IUPACethyl 6-(4-propylheptadecan-4-ylamino)hexanoate
SMILESCCCCCCCCCCCCCC(CCC)(CCC)NCCCCCC(=O)OCC
InChIInChI=1S/C28H57NO2/c1-5-9-10-11-12-13-14-15-16-17-20-25-28(23-6-2,24-7-3)29-26-21-18-19-22-27(30)31-8-4/h29H,5-26H2,1-4H3
InChIKeyLRVNDZIWFBASGI-UHFFFAOYSA-N
MW439.77 g/mol
LogP8.74
Rot. Bonds24

About ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate

ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate (PubChem CID 20571646) has the molecular formula C28H57NO2 and a molecular weight of 439.77 g/mol. Its IUPAC name is ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate.

Molecular Properties

Compound Nameethyl 6-(4-propylheptadecan-4-ylamino)hexanoate
PubChem CID20571646
Molecular FormulaC28H57NO2
Molecular Weight439.77 g/mol
Exact Mass439.44
IUPAC Nameethyl 6-(4-propylheptadecan-4-ylamino)hexanoate
SMILESCCCCCCCCCCCCCC(CCC)(CCC)NCCCCCC(=O)OCC
InChIInChI=1S/C28H57NO2/c1-5-9-10-11-12-13-14-15-16-17-20-25-28(23-6-2,24-7-3)29-26-21-18-19-22-27(30)31-8-4/h29H,5-26H2,1-4H3
InChIKeyLRVNDZIWFBASGI-UHFFFAOYSA-N
XLogP8.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.77
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(2-methylpentadecan-2-ylamino)hexanoate
CID 20571657
ethyl decanoate;methanol
CID 161391102
ethyl hexanoate;gadolinium
CID 174444534
ethyl undecanoate
CID 12327
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
dichloromethane;ethyl nonanoate;methanol
CID 87514149
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;gallane
CID 174708288
ethyl hexanoate;mercury
CID 174624991

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate?
The IUPAC name of ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate (CID 20571646) is ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate.
What is the SMILES notation for ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate?
The canonical SMILES for ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate is CCCCCCCCCCCCCC(CCC)(CCC)NCCCCCC(=O)OCC.
What is the InChIKey of ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate?
The InChIKey is LRVNDZIWFBASGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO2/c1-5-9-10-11-12-13-14-15-16-17-20-25-28(23-6-2,24-7-3)29-26-21-18-19-22-27(30)31-8-4/h29H,5-26H2,1-4H3.
What are the key properties of ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate?
ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate has a molecular weight of 439.77 g/mol, XLogP of 8.74, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-propylheptadecan-4-ylamino)hexanoate is sourced from PubChem (CID 20571646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).