2-[formyl(propyl)amino]-2-methylheptanoic acid

C12H23NO3 — CID 80557943

IUPAC2-[formyl(propyl)amino]-2-methylheptanoic acid
SMILESCCCCCC(C)(C(=O)O)N(C=O)CCC
InChIInChI=1S/C12H23NO3/c1-4-6-7-8-12(3,11(15)16)13(10-14)9-5-2/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyFFBQBKNTRCBLPJ-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.28
Rot. Bonds9

About 2-[formyl(propyl)amino]-2-methylheptanoic acid

2-[formyl(propyl)amino]-2-methylheptanoic acid (PubChem CID 80557943) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[formyl(propyl)amino]-2-methylheptanoic acid.

Molecular Properties

Compound Name2-[formyl(propyl)amino]-2-methylheptanoic acid
PubChem CID80557943
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-[formyl(propyl)amino]-2-methylheptanoic acid
SMILESCCCCCC(C)(C(=O)O)N(C=O)CCC
InChIInChI=1S/C12H23NO3/c1-4-6-7-8-12(3,11(15)16)13(10-14)9-5-2/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyFFBQBKNTRCBLPJ-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-2-methyltetradecanoic acid
CID 11565995
2-(dibutylamino)-2-methylhexanoic acid
CID 174674804
2-[acetyl(ethyl)amino]-2-methylnonanoic acid
CID 63701700
2,2-dimethyldocosanoic acid
CID 23471202
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
magnesium;2,2-dimethyloctanoic acid;hydride
CID 173414745
2-tert-butyl-2-decylpropanedioic acid
CID 139411114
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-decyl-2-methyltetradecanoic acid
CID 611890
2-hexyl-2-methyldecanoic acid
CID 86051716

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(propyl)amino]-2-methylheptanoic acid?
The IUPAC name of 2-[formyl(propyl)amino]-2-methylheptanoic acid (CID 80557943) is 2-[formyl(propyl)amino]-2-methylheptanoic acid.
What is the SMILES notation for 2-[formyl(propyl)amino]-2-methylheptanoic acid?
The canonical SMILES for 2-[formyl(propyl)amino]-2-methylheptanoic acid is CCCCCC(C)(C(=O)O)N(C=O)CCC.
What is the InChIKey of 2-[formyl(propyl)amino]-2-methylheptanoic acid?
The InChIKey is FFBQBKNTRCBLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-6-7-8-12(3,11(15)16)13(10-14)9-5-2/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[formyl(propyl)amino]-2-methylheptanoic acid?
2-[formyl(propyl)amino]-2-methylheptanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(propyl)amino]-2-methylheptanoic acid is sourced from PubChem (CID 80557943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).