ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate

C16H29NO3 — CID 146168782

IUPACethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate
SMILESCCCCCNC(=O)C(C)(CC)C/C=C/C(=O)OCC
InChIInChI=1S/C16H29NO3/c1-5-8-9-13-17-15(19)16(4,6-2)12-10-11-14(18)20-7-3/h10-11H,5-9,12-13H2,1-4H3,(H,17,19)/b11-10+
InChIKeyCZARNZWCTGUWAH-ZHACJKMWSA-N
MW283.41 g/mol
LogP3.22
Rot. Bonds10

About ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate

ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate (PubChem CID 146168782) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate
PubChem CID146168782
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nameethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate
SMILESCCCCCNC(=O)C(C)(CC)C/C=C/C(=O)OCC
InChIInChI=1S/C16H29NO3/c1-5-8-9-13-17-15(19)16(4,6-2)12-10-11-14(18)20-7-3/h10-11H,5-9,12-13H2,1-4H3,(H,17,19)/b11-10+
InChIKeyCZARNZWCTGUWAH-ZHACJKMWSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate?
The IUPAC name of ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate (CID 146168782) is ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate.
What is the SMILES notation for ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate?
The canonical SMILES for ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate is CCCCCNC(=O)C(C)(CC)C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate?
The InChIKey is CZARNZWCTGUWAH-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-8-9-13-17-15(19)16(4,6-2)12-10-11-14(18)20-7-3/h10-11H,5-9,12-13H2,1-4H3,(H,17,19)/b11-10+.
What are the key properties of ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate?
ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate has a molecular weight of 283.41 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-methyl-5-(pentylcarbamoyl)hept-2-enoate is sourced from PubChem (CID 146168782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).