heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate

C16H30ClNO4 — CID 91731679

IUPACheptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
SMILESCCCCCCCOC(=O)C(CC(C)C)NC(=O)OCCCl
InChIInChI=1S/C16H30ClNO4/c1-4-5-6-7-8-10-21-15(19)14(12-13(2)3)18-16(20)22-11-9-17/h13-14H,4-12H2,1-3H3,(H,18,20)
InChIKeyIUWVNVAXSBOWKP-UHFFFAOYSA-N
MW335.87 g/mol
LogP3.88
Rot. Bonds12

About heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate

heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate (PubChem CID 91731679) has the molecular formula C16H30ClNO4 and a molecular weight of 335.87 g/mol. Its IUPAC name is heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Nameheptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
PubChem CID91731679
Molecular FormulaC16H30ClNO4
Molecular Weight335.87 g/mol
Exact Mass335.19
IUPAC Nameheptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
SMILESCCCCCCCOC(=O)C(CC(C)C)NC(=O)OCCCl
InChIInChI=1S/C16H30ClNO4/c1-4-5-6-7-8-10-21-15(19)14(12-13(2)3)18-16(20)22-11-9-17/h13-14H,4-12H2,1-3H3,(H,18,20)
InChIKeyIUWVNVAXSBOWKP-UHFFFAOYSA-N
XLogP3.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.87
LogP ≤ 53.88
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

decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
hexyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727224
octyl 2-(2-chloroethoxycarbonylamino)pentanoate
CID 91727226
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
dodecyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720984
octyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720964
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917
butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837426
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate?
The IUPAC name of heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate (CID 91731679) is heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate.
What is the SMILES notation for heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate?
The canonical SMILES for heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate is CCCCCCCOC(=O)C(CC(C)C)NC(=O)OCCCl.
What is the InChIKey of heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate?
The InChIKey is IUWVNVAXSBOWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30ClNO4/c1-4-5-6-7-8-10-21-15(19)14(12-13(2)3)18-16(20)22-11-9-17/h13-14H,4-12H2,1-3H3,(H,18,20).
What are the key properties of heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate?
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate has a molecular weight of 335.87 g/mol, XLogP of 3.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate is sourced from PubChem (CID 91731679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).