hexyl 2-(2-chloroethoxycarbonylamino)pentanoate

C14H26ClNO4 — CID 91727224

IUPAChexyl 2-(2-chloroethoxycarbonylamino)pentanoate
SMILESCCCCCCOC(=O)C(CCC)NC(=O)OCCCl
InChIInChI=1S/C14H26ClNO4/c1-3-5-6-7-10-19-13(17)12(8-4-2)16-14(18)20-11-9-15/h12H,3-11H2,1-2H3,(H,16,18)
InChIKeyRIDAHSUDXSBJCQ-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.24
Rot. Bonds11

About hexyl 2-(2-chloroethoxycarbonylamino)pentanoate

hexyl 2-(2-chloroethoxycarbonylamino)pentanoate (PubChem CID 91727224) has the molecular formula C14H26ClNO4 and a molecular weight of 307.82 g/mol. Its IUPAC name is hexyl 2-(2-chloroethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namehexyl 2-(2-chloroethoxycarbonylamino)pentanoate
PubChem CID91727224
Molecular FormulaC14H26ClNO4
Molecular Weight307.82 g/mol
Exact Mass307.16
IUPAC Namehexyl 2-(2-chloroethoxycarbonylamino)pentanoate
SMILESCCCCCCOC(=O)C(CCC)NC(=O)OCCCl
InChIInChI=1S/C14H26ClNO4/c1-3-5-6-7-10-19-13(17)12(8-4-2)16-14(18)20-11-9-15/h12H,3-11H2,1-2H3,(H,16,18)
InChIKeyRIDAHSUDXSBJCQ-UHFFFAOYSA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

octyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727226
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679
hexadecyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726559
heptyl 2-(2-methoxyethoxycarbonylamino)pentanoate
CID 91726565
tetradecyl 2-(ethoxycarbonylamino)pentanoate
CID 91718836
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
dodecyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720984
octyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720964
nonyl 2-(prop-2-enoxycarbonylamino)pentanoate
CID 91722486
heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate
CID 91729816

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(2-chloroethoxycarbonylamino)pentanoate?
The IUPAC name of hexyl 2-(2-chloroethoxycarbonylamino)pentanoate (CID 91727224) is hexyl 2-(2-chloroethoxycarbonylamino)pentanoate.
What is the SMILES notation for hexyl 2-(2-chloroethoxycarbonylamino)pentanoate?
The canonical SMILES for hexyl 2-(2-chloroethoxycarbonylamino)pentanoate is CCCCCCOC(=O)C(CCC)NC(=O)OCCCl.
What is the InChIKey of hexyl 2-(2-chloroethoxycarbonylamino)pentanoate?
The InChIKey is RIDAHSUDXSBJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClNO4/c1-3-5-6-7-10-19-13(17)12(8-4-2)16-14(18)20-11-9-15/h12H,3-11H2,1-2H3,(H,16,18).
What are the key properties of hexyl 2-(2-chloroethoxycarbonylamino)pentanoate?
hexyl 2-(2-chloroethoxycarbonylamino)pentanoate has a molecular weight of 307.82 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(2-chloroethoxycarbonylamino)pentanoate is sourced from PubChem (CID 91727224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).