octyl 2-(2-chloroethoxycarbonylamino)pentanoate

C16H30ClNO4 — CID 91727226

IUPACoctyl 2-(2-chloroethoxycarbonylamino)pentanoate
SMILESCCCCCCCCOC(=O)C(CCC)NC(=O)OCCCl
InChIInChI=1S/C16H30ClNO4/c1-3-5-6-7-8-9-12-21-15(19)14(10-4-2)18-16(20)22-13-11-17/h14H,3-13H2,1-2H3,(H,18,20)
InChIKeyGOVUJDLXRPNAAV-UHFFFAOYSA-N
MW335.87 g/mol
LogP4.02
Rot. Bonds13

About octyl 2-(2-chloroethoxycarbonylamino)pentanoate

octyl 2-(2-chloroethoxycarbonylamino)pentanoate (PubChem CID 91727226) has the molecular formula C16H30ClNO4 and a molecular weight of 335.87 g/mol. Its IUPAC name is octyl 2-(2-chloroethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameoctyl 2-(2-chloroethoxycarbonylamino)pentanoate
PubChem CID91727226
Molecular FormulaC16H30ClNO4
Molecular Weight335.87 g/mol
Exact Mass335.19
IUPAC Nameoctyl 2-(2-chloroethoxycarbonylamino)pentanoate
SMILESCCCCCCCCOC(=O)C(CCC)NC(=O)OCCCl
InChIInChI=1S/C16H30ClNO4/c1-3-5-6-7-8-9-12-21-15(19)14(10-4-2)18-16(20)22-13-11-17/h14H,3-13H2,1-2H3,(H,18,20)
InChIKeyGOVUJDLXRPNAAV-UHFFFAOYSA-N
XLogP4.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.87
LogP ≤ 54.02
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

hexyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727224
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 octyl 2-(2-chloroethoxycarbonylamino)pentanoate?
The IUPAC name of octyl 2-(2-chloroethoxycarbonylamino)pentanoate (CID 91727226) is octyl 2-(2-chloroethoxycarbonylamino)pentanoate.
What is the SMILES notation for octyl 2-(2-chloroethoxycarbonylamino)pentanoate?
The canonical SMILES for octyl 2-(2-chloroethoxycarbonylamino)pentanoate is CCCCCCCCOC(=O)C(CCC)NC(=O)OCCCl.
What is the InChIKey of octyl 2-(2-chloroethoxycarbonylamino)pentanoate?
The InChIKey is GOVUJDLXRPNAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClNO4/c1-3-5-6-7-8-9-12-21-15(19)14(10-4-2)18-16(20)22-13-11-17/h14H,3-13H2,1-2H3,(H,18,20).
What are the key properties of octyl 2-(2-chloroethoxycarbonylamino)pentanoate?
octyl 2-(2-chloroethoxycarbonylamino)pentanoate has a molecular weight of 335.87 g/mol, XLogP of 4.02, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(2-chloroethoxycarbonylamino)pentanoate is sourced from PubChem (CID 91727226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).