hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate

C19H35NO3 — CID 91696238

IUPAChexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate
SMILESCCCCCCOC(=O)C(NC(=O)CCC1CCCC1)C(C)C
InChIInChI=1S/C19H35NO3/c1-4-5-6-9-14-23-19(22)18(15(2)3)20-17(21)13-12-16-10-7-8-11-16/h15-16,18H,4-14H2,1-3H3,(H,20,21)
InChIKeyLKFRNRIMDODOOB-UHFFFAOYSA-N
MW325.49 g/mol
LogP4.22
Rot. Bonds11

About hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate

hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate (PubChem CID 91696238) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namehexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate
PubChem CID91696238
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Namehexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate
SMILESCCCCCCOC(=O)C(NC(=O)CCC1CCCC1)C(C)C
InChIInChI=1S/C19H35NO3/c1-4-5-6-9-14-23-19(22)18(15(2)3)20-17(21)13-12-16-10-7-8-11-16/h15-16,18H,4-14H2,1-3H3,(H,20,21)
InChIKeyLKFRNRIMDODOOB-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate?
The IUPAC name of hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate (CID 91696238) is hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate.
What is the SMILES notation for hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate?
The canonical SMILES for hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate is CCCCCCOC(=O)C(NC(=O)CCC1CCCC1)C(C)C.
What is the InChIKey of hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate?
The InChIKey is LKFRNRIMDODOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-4-5-6-9-14-23-19(22)18(15(2)3)20-17(21)13-12-16-10-7-8-11-16/h15-16,18H,4-14H2,1-3H3,(H,20,21).
What are the key properties of hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate?
hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate has a molecular weight of 325.49 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate is sourced from PubChem (CID 91696238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).