4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid

C13H19NO3 — CID 106223186

IUPAC4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESC#CCCCNC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H19NO3/c1-2-3-4-9-14-12(15)10-5-7-11(8-6-10)13(16)17/h1,10-11H,3-9H2,(H,14,15)(H,16,17)
InChIKeyTXVOQLJCOHGLSZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.41
Rot. Bonds5

About 4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid

4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 106223186) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID106223186
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESC#CCCCNC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H19NO3/c1-2-3-4-9-14-12(15)10-5-7-11(8-6-10)13(16)17/h1,10-11H,3-9H2,(H,14,15)(H,16,17)
InChIKeyTXVOQLJCOHGLSZ-UHFFFAOYSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.41
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

N-hex-5-ynylcyclopropanecarboxamide
CID 103758008
4-amino-N-pent-4-ynylcyclohexane-1-carboxamide
CID 106221983
3-amino-N-hex-5-ynylcyclopentane-1-carboxamide
CID 106212981
4-[(hex-5-ynylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 106216079
2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 103829449
4-[3-(diethylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783797
4-(7-methyloctylcarbamoyl)cyclohexane-1-carboxylic acid
CID 107817708
3-(hex-5-ynylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 106208698
N-hex-5-ynylpyrrolidine-3-carboxamide
CID 106213094
4-(3-cyclopentyloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674146
(3R)-1-(pent-4-ynylcarbamoyl)piperidine-3-carboxylic acid
CID 106222833
4-[3-(cyclobutanecarbonylamino)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122024453

Frequently Asked Questions

What is the IUPAC name of 4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid (CID 106223186) is 4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid is C#CCCCNC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is TXVOQLJCOHGLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-4-9-14-12(15)10-5-7-11(8-6-10)13(16)17/h1,10-11H,3-9H2,(H,14,15)(H,16,17).
What are the key properties of 4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid?
4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pent-4-ynylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106223186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).