octyl 2-(5-chloropentanoylamino)propanoate

C16H30ClNO3 — CID 91692214

IUPACoctyl 2-(5-chloropentanoylamino)propanoate
SMILESCCCCCCCCOC(=O)C(C)NC(=O)CCCCCl
InChIInChI=1S/C16H30ClNO3/c1-3-4-5-6-7-10-13-21-16(20)14(2)18-15(19)11-8-9-12-17/h14H,3-13H2,1-2H3,(H,18,19)
InChIKeyLIOUYMBQEQGVFT-UHFFFAOYSA-N
MW319.87 g/mol
LogP3.80
Rot. Bonds13

About octyl 2-(5-chloropentanoylamino)propanoate

octyl 2-(5-chloropentanoylamino)propanoate (PubChem CID 91692214) has the molecular formula C16H30ClNO3 and a molecular weight of 319.87 g/mol. Its IUPAC name is octyl 2-(5-chloropentanoylamino)propanoate.

Molecular Properties

Compound Nameoctyl 2-(5-chloropentanoylamino)propanoate
PubChem CID91692214
Molecular FormulaC16H30ClNO3
Molecular Weight319.87 g/mol
Exact Mass319.19
IUPAC Nameoctyl 2-(5-chloropentanoylamino)propanoate
SMILESCCCCCCCCOC(=O)C(C)NC(=O)CCCCCl
InChIInChI=1S/C16H30ClNO3/c1-3-4-5-6-7-10-13-21-16(20)14(2)18-15(19)11-8-9-12-17/h14H,3-13H2,1-2H3,(H,18,19)
InChIKeyLIOUYMBQEQGVFT-UHFFFAOYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.87
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 2-(pentanoylamino)propanoate
CID 6420522
pentyl 2-(pentanoylamino)propanoate
CID 6420533
20-hydroxyicosyl (2S)-2-(dodecanoylamino)propanoate
CID 175557288
butyl 2-(5-chloropentanoylamino)-3-methylbutanoate
CID 91696229
dodecyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720984
octyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720964
propan-2-yl 2-(dodecanoylamino)propanoate
CID 18625142
methyl (2S)-2-(7-oxododecanoylamino)propanoate
CID 54049046
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
5-chloro-N-heptan-2-ylpentanamide
CID 43578895
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118

Frequently Asked Questions

What is the IUPAC name of octyl 2-(5-chloropentanoylamino)propanoate?
The IUPAC name of octyl 2-(5-chloropentanoylamino)propanoate (CID 91692214) is octyl 2-(5-chloropentanoylamino)propanoate.
What is the SMILES notation for octyl 2-(5-chloropentanoylamino)propanoate?
The canonical SMILES for octyl 2-(5-chloropentanoylamino)propanoate is CCCCCCCCOC(=O)C(C)NC(=O)CCCCCl.
What is the InChIKey of octyl 2-(5-chloropentanoylamino)propanoate?
The InChIKey is LIOUYMBQEQGVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClNO3/c1-3-4-5-6-7-10-13-21-16(20)14(2)18-15(19)11-8-9-12-17/h14H,3-13H2,1-2H3,(H,18,19).
What are the key properties of octyl 2-(5-chloropentanoylamino)propanoate?
octyl 2-(5-chloropentanoylamino)propanoate has a molecular weight of 319.87 g/mol, XLogP of 3.80, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(5-chloropentanoylamino)propanoate is sourced from PubChem (CID 91692214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).