3-(ethylcarbamoyl)hexanoic acid

C9H17NO3 — CID 112515142

IUPAC3-(ethylcarbamoyl)hexanoic acid
SMILESCCCC(CC(=O)O)C(=O)NCC
InChIInChI=1S/C9H17NO3/c1-3-5-7(6-8(11)12)9(13)10-4-2/h7H,3-6H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyRRFZMFAZZQAEGK-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.01
Rot. Bonds6

About 3-(ethylcarbamoyl)hexanoic acid

3-(ethylcarbamoyl)hexanoic acid (PubChem CID 112515142) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(ethylcarbamoyl)hexanoic acid.

Molecular Properties

Compound Name3-(ethylcarbamoyl)hexanoic acid
PubChem CID112515142
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-(ethylcarbamoyl)hexanoic acid
SMILESCCCC(CC(=O)O)C(=O)NCC
InChIInChI=1S/C9H17NO3/c1-3-5-7(6-8(11)12)9(13)10-4-2/h7H,3-6H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyRRFZMFAZZQAEGK-UHFFFAOYSA-N
XLogP1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-2-(methoxymethyl)pentanamide
CID 140571323
(2S)-2-propylbutanedioic acid
CID 12648185
2-(2-propylpentanoylamino)butanedioic acid
CID 82985290
N-ethyl-2-(hexoxymethyl)pentanamide
CID 140571314
3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid
CID 139947020
2-[[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]methyl]pentanoic acid
CID 65223693
7-(2-propylpentanoylamino)heptanoic acid
CID 82985548
4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid
CID 91434788
(2S)-4-hydroxy-2-(2-propylpentanoylamino)butanoic acid
CID 107822514
N-[(2S)-2-hydroxypropyl]-2-propylpentanamide
CID 10058650
N,2-diethyl-4-sulfanylbutanamide
CID 87450544
3-acetylpentanedioic acid
CID 19838981

Frequently Asked Questions

What is the IUPAC name of 3-(ethylcarbamoyl)hexanoic acid?
The IUPAC name of 3-(ethylcarbamoyl)hexanoic acid (CID 112515142) is 3-(ethylcarbamoyl)hexanoic acid.
What is the SMILES notation for 3-(ethylcarbamoyl)hexanoic acid?
The canonical SMILES for 3-(ethylcarbamoyl)hexanoic acid is CCCC(CC(=O)O)C(=O)NCC.
What is the InChIKey of 3-(ethylcarbamoyl)hexanoic acid?
The InChIKey is RRFZMFAZZQAEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-5-7(6-8(11)12)9(13)10-4-2/h7H,3-6H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 3-(ethylcarbamoyl)hexanoic acid?
3-(ethylcarbamoyl)hexanoic acid has a molecular weight of 187.24 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylcarbamoyl)hexanoic acid is sourced from PubChem (CID 112515142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).