butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate

C18H33NO5 — CID 6426995

IUPACbutyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
SMILESCCCCOC(=O)CCCCCCC(=O)NCC(=O)OCCCC
InChIInChI=1S/C18H33NO5/c1-3-5-13-23-17(21)12-10-8-7-9-11-16(20)19-15-18(22)24-14-6-4-2/h3-15H2,1-2H3,(H,19,20)
InChIKeyPDDNCOAKVUHGGI-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.13
Rot. Bonds15

About butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate

butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate (PubChem CID 6426995) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate.

Molecular Properties

Compound Namebutyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
PubChem CID6426995
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Namebutyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
SMILESCCCCOC(=O)CCCCCCC(=O)NCC(=O)OCCCC
InChIInChI=1S/C18H33NO5/c1-3-5-13-23-17(21)12-10-8-7-9-11-16(20)19-15-18(22)24-14-6-4-2/h3-15H2,1-2H3,(H,19,20)
InChIKeyPDDNCOAKVUHGGI-UHFFFAOYSA-N
XLogP3.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-O-butyl 1-O-methyl decanedioate
CID 22057000
dibutyl heptadecanedioate
CID 87117348
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
CID 11258474
dodecyl 3-(octanoylamino)propanoate
CID 91714455
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742

Frequently Asked Questions

What is the IUPAC name of butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate?
The IUPAC name of butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate (CID 6426995) is butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate.
What is the SMILES notation for butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate?
The canonical SMILES for butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate is CCCCOC(=O)CCCCCCC(=O)NCC(=O)OCCCC.
What is the InChIKey of butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate?
The InChIKey is PDDNCOAKVUHGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO5/c1-3-5-13-23-17(21)12-10-8-7-9-11-16(20)19-15-18(22)24-14-6-4-2/h3-15H2,1-2H3,(H,19,20).
What are the key properties of butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate?
butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate has a molecular weight of 343.46 g/mol, XLogP of 3.13, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate is sourced from PubChem (CID 6426995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).