7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid

C20H39NO2 — CID 67932357

IUPAC7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid
SMILESCCCCCCNC1CCCC(C)C1CCCCCCC(=O)O
InChIInChI=1S/C20H39NO2/c1-3-4-5-10-16-21-19-14-11-12-17(2)18(19)13-8-6-7-9-15-20(22)23/h17-19,21H,3-16H2,1-2H3,(H,22,23)
InChIKeyKTCNVDVZINMLSG-UHFFFAOYSA-N
MW325.54 g/mol
LogP5.39
Rot. Bonds13

About 7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid

7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid (PubChem CID 67932357) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid
PubChem CID67932357
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid
SMILESCCCCCCNC1CCCC(C)C1CCCCCCC(=O)O
InChIInChI=1S/C20H39NO2/c1-3-4-5-10-16-21-19-14-11-12-17(2)18(19)13-8-6-7-9-15-20(22)23/h17-19,21H,3-16H2,1-2H3,(H,22,23)
InChIKeyKTCNVDVZINMLSG-UHFFFAOYSA-N
XLogP5.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 55.39
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

7-[(1S)-2-(heptylamino)cyclopentyl]heptanoic acid
CID 10041163
5-[(2-methylcyclopentyl)amino]pentanoic acid
CID 103251309
7-[(2-hexyl-5-methylcyclopentyl)amino]heptanoic acid
CID 54195114
8-[3-(7-carboxyheptyl)-4-hexyl-2-octylcyclohexyl]octanoic acid
CID 58224535
8-[3-(7-carboxyheptyl)-2-heptyl-4-hexylcyclohexyl]octanoic acid;methanediol
CID 91189495
CID 57488644
CID 57488644
2-(4-carboxybutyl)-3-undecylcyclopropane-1-carboxylic acid
CID 70491497
N-(2,3-dimethylcyclohexyl)tridecanamide
CID 57307251
6-[(2-methylcyclopentanecarbonyl)amino]hexanoic acid
CID 107175009
5-[(2-propan-2-ylcyclohexyl)amino]pentanoic acid
CID 103261984
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136

Frequently Asked Questions

What is the IUPAC name of 7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid?
The IUPAC name of 7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid (CID 67932357) is 7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid.
What is the SMILES notation for 7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid?
The canonical SMILES for 7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid is CCCCCCNC1CCCC(C)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid?
The InChIKey is KTCNVDVZINMLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2/c1-3-4-5-10-16-21-19-14-11-12-17(2)18(19)13-8-6-7-9-15-20(22)23/h17-19,21H,3-16H2,1-2H3,(H,22,23).
What are the key properties of 7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid?
7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid has a molecular weight of 325.54 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(hexylamino)-6-methylcyclohexyl]heptanoic acid is sourced from PubChem (CID 67932357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).