tridecan-7-yl 4-(5-pentyldecylamino)butanoate

C32H65NO2 — CID 174176482

IUPACtridecan-7-yl 4-(5-pentyldecylamino)butanoate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCNCCCCC(CCCCC)CCCCC
InChIInChI=1S/C32H65NO2/c1-5-9-13-17-25-31(26-18-14-10-6-2)35-32(34)27-21-29-33-28-20-19-24-30(22-15-11-7-3)23-16-12-8-4/h30-31,33H,5-29H2,1-4H3
InChIKeyNSCRSSYVFBCRGN-UHFFFAOYSA-N
MW495.88 g/mol
LogP10.16
Rot. Bonds28

About tridecan-7-yl 4-(5-pentyldecylamino)butanoate

tridecan-7-yl 4-(5-pentyldecylamino)butanoate (PubChem CID 174176482) has the molecular formula C32H65NO2 and a molecular weight of 495.88 g/mol. Its IUPAC name is tridecan-7-yl 4-(5-pentyldecylamino)butanoate.

Molecular Properties

Compound Nametridecan-7-yl 4-(5-pentyldecylamino)butanoate
PubChem CID174176482
Molecular FormulaC32H65NO2
Molecular Weight495.88 g/mol
Exact Mass495.50
IUPAC Nametridecan-7-yl 4-(5-pentyldecylamino)butanoate
SMILESCCCCCCC(CCCCCC)OC(=O)CCCNCCCCC(CCCCC)CCCCC
InChIInChI=1S/C32H65NO2/c1-5-9-13-17-25-31(26-18-14-10-6-2)35-32(34)27-21-29-33-28-20-19-24-30(22-15-11-7-3)23-16-12-8-4/h30-31,33H,5-29H2,1-4H3
InChIKeyNSCRSSYVFBCRGN-UHFFFAOYSA-N
XLogP10.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.88
LogP ≤ 510.16
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

3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116
heptadecan-9-yl 8-[(6-nonoxy-6-oxohexyl)amino]octanoate
CID 146475325
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
heptadecan-9-yl 8-[3-(methanesulfonamido)propylamino]octanoate
CID 164552008
undecan-5-yl hexanoate
CID 89466850
dodecan-5-yl nonanoate
CID 86190865
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930

Frequently Asked Questions

What is the IUPAC name of tridecan-7-yl 4-(5-pentyldecylamino)butanoate?
The IUPAC name of tridecan-7-yl 4-(5-pentyldecylamino)butanoate (CID 174176482) is tridecan-7-yl 4-(5-pentyldecylamino)butanoate.
What is the SMILES notation for tridecan-7-yl 4-(5-pentyldecylamino)butanoate?
The canonical SMILES for tridecan-7-yl 4-(5-pentyldecylamino)butanoate is CCCCCCC(CCCCCC)OC(=O)CCCNCCCCC(CCCCC)CCCCC.
What is the InChIKey of tridecan-7-yl 4-(5-pentyldecylamino)butanoate?
The InChIKey is NSCRSSYVFBCRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H65NO2/c1-5-9-13-17-25-31(26-18-14-10-6-2)35-32(34)27-21-29-33-28-20-19-24-30(22-15-11-7-3)23-16-12-8-4/h30-31,33H,5-29H2,1-4H3.
What are the key properties of tridecan-7-yl 4-(5-pentyldecylamino)butanoate?
tridecan-7-yl 4-(5-pentyldecylamino)butanoate has a molecular weight of 495.88 g/mol, XLogP of 10.16, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-7-yl 4-(5-pentyldecylamino)butanoate is sourced from PubChem (CID 174176482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).