1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

C14H23NO4 — CID 54867496

IUPAC1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESC=COCCCNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H23NO4/c1-2-19-10-6-9-15-12(16)11-14(13(17)18)7-4-3-5-8-14/h2H,1,3-11H2,(H,15,16)(H,17,18)
InChIKeyNOCNDUYOKDJBJF-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.08
Rot. Bonds8

About 1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 54867496) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID54867496
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESC=COCCCNC(=O)CC1(C(=O)O)CCCCC1
InChIInChI=1S/C14H23NO4/c1-2-19-10-6-9-15-12(16)11-14(13(17)18)7-4-3-5-8-14/h2H,1,3-11H2,(H,15,16)(H,17,18)
InChIKeyNOCNDUYOKDJBJF-UHFFFAOYSA-N
XLogP2.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-ethoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43529686
1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60889868
1-(4-ethenoxybutyl)cyclohexane-1-carboxylic acid
CID 19881487
1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43529487
1-[2-[3-(cyclopropylmethoxy)propylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60940856
1-[2-oxo-2-(pentylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529498
1-[2-(6-hydroxyhexylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107846493
1-[2-oxo-2-(prop-2-enylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529261
1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid
CID 113223385
1-[2-(3-cyanopropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 62667350
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529270
1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 54867496) is 1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is C=COCCCNC(=O)CC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is NOCNDUYOKDJBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-2-19-10-6-9-15-12(16)11-14(13(17)18)7-4-3-5-8-14/h2H,1,3-11H2,(H,15,16)(H,17,18).
What are the key properties of 1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54867496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).