16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid

C23H45NO2 — CID 67111658

IUPAC16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid
SMILESNCC1CCC(CCCCCCCCCCCCCCCC(=O)O)CC1
InChIInChI=1S/C23H45NO2/c24-20-22-18-16-21(17-19-22)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23(25)26/h21-22H,1-20,24H2,(H,25,26)
InChIKeyJIDGIZPMFPEHTG-UHFFFAOYSA-N
MW367.62 g/mol
LogP6.69
Rot. Bonds17

About 16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid

16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid (PubChem CID 67111658) has the molecular formula C23H45NO2 and a molecular weight of 367.62 g/mol. Its IUPAC name is 16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid.

Molecular Properties

Compound Name16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid
PubChem CID67111658
Molecular FormulaC23H45NO2
Molecular Weight367.62 g/mol
Exact Mass367.35
IUPAC Name16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid
SMILESNCC1CCC(CCCCCCCCCCCCCCCC(=O)O)CC1
InChIInChI=1S/C23H45NO2/c24-20-22-18-16-21(17-19-22)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23(25)26/h21-22H,1-20,24H2,(H,25,26)
InChIKeyJIDGIZPMFPEHTG-UHFFFAOYSA-N
XLogP6.69
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-cyclobutyloctanoic acid
CID 72551210
7-cycloheptylheptanoic acid
CID 135077063
8-cyclooctyloctanoic acid
CID 142719661
7-cyclohexylheptanoic acid
CID 71560336
19-cyclohexylnonadecanoic acid
CID 71352938
4-(aminomethyl)cyclohexane-1-carboxylic acid;octanoic acid
CID 145137565
6-piperidin-4-ylhexanoic acid;hydrochloride
CID 175496975
8-cyclopent-3-en-1-yloctanoic acid
CID 177256407
12-[(8E)-cyclohexadec-8-en-1-yl]dodecanoic acid
CID 67740189
11-(3-deuteriocycloheptyl)(1113C)undecanoic acid
CID 10565022
11-(3-deuteriocycloheptyl)undecanoic acid
CID 10731719
(Z)-18-cyclohexyloctadec-9-enoic acid
CID 70304704

Frequently Asked Questions

What is the IUPAC name of 16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid?
The IUPAC name of 16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid (CID 67111658) is 16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid.
What is the SMILES notation for 16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid?
The canonical SMILES for 16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid is NCC1CCC(CCCCCCCCCCCCCCCC(=O)O)CC1.
What is the InChIKey of 16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid?
The InChIKey is JIDGIZPMFPEHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO2/c24-20-22-18-16-21(17-19-22)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-23(25)26/h21-22H,1-20,24H2,(H,25,26).
What are the key properties of 16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid?
16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid has a molecular weight of 367.62 g/mol, XLogP of 6.69, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(aminomethyl)cyclohexyl]hexadecanoic acid is sourced from PubChem (CID 67111658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).