1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid

C16H31NO3 — CID 79638071

IUPAC1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid
SMILESCCCCCCCOC1CCCC(NCC)(C(=O)O)C1
InChIInChI=1S/C16H31NO3/c1-3-5-6-7-8-12-20-14-10-9-11-16(13-14,15(18)19)17-4-2/h14,17H,3-13H2,1-2H3,(H,18,19)
InChIKeyNQXLATYLVMGIBH-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.35
Rot. Bonds10

About 1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid

1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid (PubChem CID 79638071) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid
PubChem CID79638071
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid
SMILESCCCCCCCOC1CCCC(NCC)(C(=O)O)C1
InChIInChI=1S/C16H31NO3/c1-3-5-6-7-8-12-20-14-10-9-11-16(13-14,15(18)19)17-4-2/h14,17H,3-13H2,1-2H3,(H,18,19)
InChIKeyNQXLATYLVMGIBH-UHFFFAOYSA-N
XLogP3.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.35
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

3-pentoxy-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79637343
1-(ethylamino)-3-(3-methylbutoxy)cyclohexane-1-carboxylic acid
CID 79638153
3-heptoxy-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79648352
3-cyclobutyloxy-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79637267
ethyl 1-(ethylamino)-3-hexoxycyclopentane-1-carboxylate
CID 79648423
methyl 1-(cyclopropylamino)-3-pentoxycyclohexane-1-carboxylate
CID 79637497
1-(ethylamino)-3-[(2-methylpropan-2-yl)oxy]cyclohexane-1-carboxylic acid
CID 79637616
1-amino-3-pentoxycyclohexane-1-carboxylic acid
CID 79638175
methyl 3-butoxy-1-(ethylamino)cyclopentane-1-carboxylate
CID 79648618
1-(ethylamino)-3-(2-propoxyethoxy)cyclohexane-1-carboxamide
CID 79637126
1-(ethylamino)-3-(1-methoxypropan-2-yloxy)cyclohexane-1-carboxylic acid
CID 79637650
3-heptoxy-1-(methylamino)cyclopentane-1-carboxamide
CID 79648653

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid (CID 79638071) is 1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid is CCCCCCCOC1CCCC(NCC)(C(=O)O)C1.
What is the InChIKey of 1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid?
The InChIKey is NQXLATYLVMGIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-3-5-6-7-8-12-20-14-10-9-11-16(13-14,15(18)19)17-4-2/h14,17H,3-13H2,1-2H3,(H,18,19).
What are the key properties of 1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid?
1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid has a molecular weight of 285.43 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-heptoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 79638071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).