4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate

C16H31NO3 — CID 91706345

IUPAC4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate
SMILESCCC(CC)NC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C16H31NO3/c1-5-14(6-2)17-15(18)10-7-11-16(19)20-12-8-9-13(3)4/h13-14H,5-12H2,1-4H3,(H,17,18)
InChIKeyKFOMTYCXPIAJFQ-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.44
Rot. Bonds11

About 4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate

4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate (PubChem CID 91706345) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate.

Molecular Properties

Compound Name4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate
PubChem CID91706345
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate
SMILESCCC(CC)NC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C16H31NO3/c1-5-14(6-2)17-15(18)10-7-11-16(19)20-12-8-9-13(3)4/h13-14H,5-12H2,1-4H3,(H,17,18)
InChIKeyKFOMTYCXPIAJFQ-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.44
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 4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate?
The IUPAC name of 4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate (CID 91706345) is 4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate.
What is the SMILES notation for 4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate?
The canonical SMILES for 4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate is CCC(CC)NC(=O)CCCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate?
The InChIKey is KFOMTYCXPIAJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-5-14(6-2)17-15(18)10-7-11-16(19)20-12-8-9-13(3)4/h13-14H,5-12H2,1-4H3,(H,17,18).
What are the key properties of 4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate?
4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate has a molecular weight of 285.43 g/mol, XLogP of 3.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 5-oxo-5-(pentan-3-ylamino)pentanoate is sourced from PubChem (CID 91706345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).