2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid

C14H27NO2 — CID 91285644

IUPAC2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid
SMILESCC(=CCCNC(C)(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27NO2/c1-11(12(16)17)8-7-9-15-14(5,6)10-13(2,3)4/h8,15H,7,9-10H2,1-6H3,(H,16,17)
InChIKeyWCQGPEJORGFLTF-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.21
Rot. Bonds6

About 2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid

2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid (PubChem CID 91285644) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid.

Molecular Properties

Compound Name2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid
PubChem CID91285644
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid
SMILESCC(=CCCNC(C)(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C14H27NO2/c1-11(12(16)17)8-7-9-15-14(5,6)10-13(2,3)4/h8,15H,7,9-10H2,1-6H3,(H,16,17)
InChIKeyWCQGPEJORGFLTF-UHFFFAOYSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid?
The IUPAC name of 2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid (CID 91285644) is 2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid.
What is the SMILES notation for 2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid?
The canonical SMILES for 2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid is CC(=CCCNC(C)(C)CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid?
The InChIKey is WCQGPEJORGFLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-11(12(16)17)8-7-9-15-14(5,6)10-13(2,3)4/h8,15H,7,9-10H2,1-6H3,(H,16,17).
What are the key properties of 2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid?
2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid has a molecular weight of 241.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,4,4-trimethylpentan-2-ylamino)pent-2-enoic acid is sourced from PubChem (CID 91285644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).