2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid

C14H21NO3 — CID 103829449

IUPAC2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESC#CCCCCNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C14H21NO3/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14(17)18/h1,11-12H,3-10H2,(H,15,16)(H,17,18)
InChIKeyPXSNTBLADXDWKN-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.80
Rot. Bonds6

About 2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid

2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 103829449) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID103829449
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESC#CCCCCNC(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C14H21NO3/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14(17)18/h1,11-12H,3-10H2,(H,15,16)(H,17,18)
InChIKeyPXSNTBLADXDWKN-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-hex-5-ynylcyclohexane-1-carboxamide
CID 106212965
cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 93367078
2-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106215949
N-hex-5-ynylcyclopropanecarboxamide
CID 103758008
2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61403958
cis-(1S,2R)-2-(6-hydroxyhexylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114093307
cis-(1S,2R)-2-(2-cyanoethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 93317766
2-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 43579840
2-(prop-2-ynylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103977753
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]cyclohexane-1-carboxylic acid
CID 71264419
4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 106223186

Frequently Asked Questions

What is the IUPAC name of 2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid (CID 103829449) is 2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid is C#CCCCCNC(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is PXSNTBLADXDWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14(17)18/h1,11-12H,3-10H2,(H,15,16)(H,17,18).
What are the key properties of 2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid?
2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103829449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).