4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid

C16H31NO4 — CID 145137565

IUPAC4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid
SMILESCCCCCCCC(=O)O.NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C8H15NO2.C8H16O2/c9-5-6-1-3-7(4-2-6)8(10)11;1-2-3-4-5-6-7-8(9)10/h6-7H,1-5,9H2,(H,10,11);2-7H2,1H3,(H,9,10)
InChIKeyVLTCRBQFBVZYAG-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.27
Rot. Bonds8

About 4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid

4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid (PubChem CID 145137565) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid.

Molecular Properties

Compound Name4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid
PubChem CID145137565
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid
SMILESCCCCCCCC(=O)O.NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C8H15NO2.C8H16O2/c9-5-6-1-3-7(4-2-6)8(10)11;1-2-3-4-5-6-7-8(9)10/h6-7H,1-5,9H2,(H,10,11);2-7H2,1H3,(H,9,10)
InChIKeyVLTCRBQFBVZYAG-UHFFFAOYSA-N
XLogP3.27
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(aminomethyl)cyclohexyl]hexan-1-one
CID 116592469
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
cyclopropanecarboxylic acid;decan-1-amine
CID 157428816
16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid
CID 67111658
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
hexanoic acid;1-methylpiperidine-4-carboxylic acid
CID 159741110
decanoic acid;propanoic acid
CID 87792095
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid?
The IUPAC name of 4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid (CID 145137565) is 4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid.
What is the SMILES notation for 4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid?
The canonical SMILES for 4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid is CCCCCCCC(=O)O.NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid?
The InChIKey is VLTCRBQFBVZYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C8H16O2/c9-5-6-1-3-7(4-2-6)8(10)11;1-2-3-4-5-6-7-8(9)10/h6-7H,1-5,9H2,(H,10,11);2-7H2,1H3,(H,9,10).
What are the key properties of 4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid?
4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid has a molecular weight of 301.43 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid is sourced from PubChem (CID 145137565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).