7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid

C20H39NO2 — CID 163408640

IUPAC7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid
SMILESCCCCCCCN[C@H]1CCCC[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H39NO2/c1-2-3-4-7-12-17-21-19-15-11-10-14-18(19)13-8-5-6-9-16-20(22)23/h18-19,21H,2-17H2,1H3,(H,22,23)/t18-,19-/m0/s1
InChIKeyCQLVUICBMPWVOR-OALUTQOASA-N
MW325.54 g/mol
LogP5.53
Rot. Bonds14

About 7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid

7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid (PubChem CID 163408640) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid
PubChem CID163408640
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid
SMILESCCCCCCCN[C@H]1CCCC[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C20H39NO2/c1-2-3-4-7-12-17-21-19-15-11-10-14-18(19)13-8-5-6-9-16-20(22)23/h18-19,21H,2-17H2,1H3,(H,22,23)/t18-,19-/m0/s1
InChIKeyCQLVUICBMPWVOR-OALUTQOASA-N
XLogP5.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 55.53
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

(S)-4-((S)-Hexadecanoylamino)-6-methyl-heptanoic acid
CID 10318655
Dicyclohexylamine octanoate
CID 44148344
7-[(1S)-2-[3-(butylamino)propyl]cyclopentyl]heptanoic acid
CID 44333626
6-[[(1S)-2-octylcyclopentyl]amino]hexanoic acid
CID 44383261
13-Azaprostanoic acid
CID 123640
trans-(1R,2R)-2-(methylamino)cyclohexane-1-carboxylic acid
CID 14901341
7-[(1S,2S)-2-(hexylamino)cyclopentyl]heptanoic acid
CID 22813456
2-Amino-9,13-dimethylheptadecanoic acid
CID 21775987
4-(2-Methylpiperidin-4-yl)butanoic acid--hydrogen chloride (1/1)
CID 3051311
cis-(1R,2S)-2-(methylamino)cyclohexane-1-carboxylic acid
CID 14901340
7-[(1S,2S)-2-(octylamino)cyclopentyl]heptanoic acid
CID 22813455
4-(Hexadecylamino)cyclohexane-1-carboxylic acid
CID 44279625

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid?
The IUPAC name of 7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid (CID 163408640) is 7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid is CCCCCCCN[C@H]1CCCC[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid?
The InChIKey is CQLVUICBMPWVOR-OALUTQOASA-N. The full InChI is InChI=1S/C20H39NO2/c1-2-3-4-7-12-17-21-19-15-11-10-14-18(19)13-8-5-6-9-16-20(22)23/h18-19,21H,2-17H2,1H3,(H,22,23)/t18-,19-/m0/s1.
What are the key properties of 7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid?
7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid has a molecular weight of 325.54 g/mol, XLogP of 5.53, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-(heptylamino)cyclohexyl]heptanoic acid is sourced from PubChem (CID 163408640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).