1-amino-3-pentoxycyclohexane-1-carboxylic acid

C12H23NO3 — CID 79638175

IUPAC1-amino-3-pentoxycyclohexane-1-carboxylic acid
SMILESCCCCCOC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C12H23NO3/c1-2-3-4-8-16-10-6-5-7-12(13,9-10)11(14)15/h10H,2-9,13H2,1H3,(H,14,15)
InChIKeyPHMZZWIQQGWCTK-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.92
Rot. Bonds6

About 1-amino-3-pentoxycyclohexane-1-carboxylic acid

1-amino-3-pentoxycyclohexane-1-carboxylic acid (PubChem CID 79638175) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-amino-3-pentoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-pentoxycyclohexane-1-carboxylic acid
PubChem CID79638175
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name1-amino-3-pentoxycyclohexane-1-carboxylic acid
SMILESCCCCCOC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C12H23NO3/c1-2-3-4-8-16-10-6-5-7-12(13,9-10)11(14)15/h10H,2-9,13H2,1H3,(H,14,15)
InChIKeyPHMZZWIQQGWCTK-UHFFFAOYSA-N
XLogP1.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid
CID 79638071
1-amino-3-(cyclopropylmethoxy)cyclohexane-1-carboxylic acid
CID 79638302
3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79637343
ethyl 1-amino-3-butoxycyclopentane-1-carboxylate
CID 79648394
3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648352
butyl 1-amino-3-methoxycyclohexane-1-carboxylate
CID 151543053
1-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]cyclopentane-1-carboxylic acid
CID 104565132
3-butoxy-1-(propan-2-ylamino)cyclohexane-1-carboxamide
CID 79637341
1-amino-3-(3,3-dimethylbutoxy)cyclohexane-1-carboxamide
CID 79637274
1-amino-3-(2-propan-2-yloxyethoxy)cyclopentane-1-carboxylic acid
CID 79649444
[3-pentoxy-1-(propylamino)cyclohexyl]methanol
CID 79641151
[3-octoxy-1-(propan-2-ylamino)cyclohexyl]methanol
CID 79638608

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-pentoxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-pentoxycyclohexane-1-carboxylic acid (CID 79638175) is 1-amino-3-pentoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-pentoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-pentoxycyclohexane-1-carboxylic acid is CCCCCOC1CCCC(N)(C(=O)O)C1.
What is the InChIKey of 1-amino-3-pentoxycyclohexane-1-carboxylic acid?
The InChIKey is PHMZZWIQQGWCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-2-3-4-8-16-10-6-5-7-12(13,9-10)11(14)15/h10H,2-9,13H2,1H3,(H,14,15).
What are the key properties of 1-amino-3-pentoxycyclohexane-1-carboxylic acid?
1-amino-3-pentoxycyclohexane-1-carboxylic acid has a molecular weight of 229.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-pentoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 79638175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).