methyl 2-(heptan-2-ylamino)-4-methylpentanoate

C14H29NO2 — CID 43688882

IUPACmethyl 2-(heptan-2-ylamino)-4-methylpentanoate
SMILESCCCCCC(C)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C14H29NO2/c1-6-7-8-9-12(4)15-13(10-11(2)3)14(16)17-5/h11-13,15H,6-10H2,1-5H3
InChIKeyKDACQGBCCHOYOX-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.13
Rot. Bonds9

About methyl 2-(heptan-2-ylamino)-4-methylpentanoate

methyl 2-(heptan-2-ylamino)-4-methylpentanoate (PubChem CID 43688882) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is methyl 2-(heptan-2-ylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(heptan-2-ylamino)-4-methylpentanoate
PubChem CID43688882
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Namemethyl 2-(heptan-2-ylamino)-4-methylpentanoate
SMILESCCCCCC(C)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C14H29NO2/c1-6-7-8-9-12(4)15-13(10-11(2)3)14(16)17-5/h11-13,15H,6-10H2,1-5H3
InChIKeyKDACQGBCCHOYOX-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.13
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 methyl 2-(heptan-2-ylamino)-4-methylpentanoate?
The IUPAC name of methyl 2-(heptan-2-ylamino)-4-methylpentanoate (CID 43688882) is methyl 2-(heptan-2-ylamino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(heptan-2-ylamino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(heptan-2-ylamino)-4-methylpentanoate is CCCCCC(C)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(heptan-2-ylamino)-4-methylpentanoate?
The InChIKey is KDACQGBCCHOYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-6-7-8-9-12(4)15-13(10-11(2)3)14(16)17-5/h11-13,15H,6-10H2,1-5H3.
What are the key properties of methyl 2-(heptan-2-ylamino)-4-methylpentanoate?
methyl 2-(heptan-2-ylamino)-4-methylpentanoate has a molecular weight of 243.39 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(heptan-2-ylamino)-4-methylpentanoate is sourced from PubChem (CID 43688882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).