2-ethyl-2-(octan-3-ylamino)heptanoic acid

C17H35NO2 — CID 118599680

IUPAC2-ethyl-2-(octan-3-ylamino)heptanoic acid
SMILESCCCCCC(CC)NC(CC)(CCCCC)C(=O)O
InChIInChI=1S/C17H35NO2/c1-5-9-11-13-15(7-3)18-17(8-4,16(19)20)14-12-10-6-2/h15,18H,5-14H2,1-4H3,(H,19,20)
InChIKeyFPKKWDXYITYNPP-UHFFFAOYSA-N
MW285.47 g/mol
LogP4.75
Rot. Bonds13

About 2-ethyl-2-(octan-3-ylamino)heptanoic acid

2-ethyl-2-(octan-3-ylamino)heptanoic acid (PubChem CID 118599680) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is 2-ethyl-2-(octan-3-ylamino)heptanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(octan-3-ylamino)heptanoic acid
PubChem CID118599680
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Name2-ethyl-2-(octan-3-ylamino)heptanoic acid
SMILESCCCCCC(CC)NC(CC)(CCCCC)C(=O)O
InChIInChI=1S/C17H35NO2/c1-5-9-11-13-15(7-3)18-17(8-4,16(19)20)14-12-10-6-2/h15,18H,5-14H2,1-4H3,(H,19,20)
InChIKeyFPKKWDXYITYNPP-UHFFFAOYSA-N
XLogP4.75
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(pentan-3-ylamino)butanoic acid
CID 78969356
2-ethyl-2-(heptan-2-ylamino)butanoic acid
CID 114996703
2-ethyl-5-(2-ethylhexoxy)-2-(methylamino)pentanoic acid
CID 106806801
2-(heptadecan-3-ylamino)acetic acid
CID 19902938
2-ethyl-2-(hexylamino)butanoic acid
CID 79804258
2-(hexan-2-ylamino)-2-propylpentanoic acid
CID 114999896
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
N-methyloctadecan-3-amine
CID 150460863
N-methyldecan-3-amine
CID 60996977
tetracosan-7-ylcarbamic acid
CID 174971308
2-ethyl-4-methyl-2-(pentylamino)hexanoic acid
CID 114994123
2-heptyl-2-methylsilyl-3-propyldecanoic acid
CID 151441556

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(octan-3-ylamino)heptanoic acid?
The IUPAC name of 2-ethyl-2-(octan-3-ylamino)heptanoic acid (CID 118599680) is 2-ethyl-2-(octan-3-ylamino)heptanoic acid.
What is the SMILES notation for 2-ethyl-2-(octan-3-ylamino)heptanoic acid?
The canonical SMILES for 2-ethyl-2-(octan-3-ylamino)heptanoic acid is CCCCCC(CC)NC(CC)(CCCCC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(octan-3-ylamino)heptanoic acid?
The InChIKey is FPKKWDXYITYNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2/c1-5-9-11-13-15(7-3)18-17(8-4,16(19)20)14-12-10-6-2/h15,18H,5-14H2,1-4H3,(H,19,20).
What are the key properties of 2-ethyl-2-(octan-3-ylamino)heptanoic acid?
2-ethyl-2-(octan-3-ylamino)heptanoic acid has a molecular weight of 285.47 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(octan-3-ylamino)heptanoic acid is sourced from PubChem (CID 118599680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).