2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid

C15H23NO3 — CID 114028561

IUPAC2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid
SMILESC#CCCC(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C15H23NO3/c1-5-6-7-13(17)16-12-9-8-11(14(18)19)15(3,4)10(12)2/h1,10-12H,6-9H2,2-4H3,(H,16,17)(H,18,19)
InChIKeyZTOCDQPXURKTAX-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.04
Rot. Bonds4

About 2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid

2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid (PubChem CID 114028561) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid
PubChem CID114028561
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid
SMILESC#CCCC(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C15H23NO3/c1-5-6-7-13(17)16-12-9-8-11(14(18)19)15(3,4)10(12)2/h1,10-12H,6-9H2,2-4H3,(H,16,17)(H,18,19)
InChIKeyZTOCDQPXURKTAX-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid (CID 114028561) is 2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid is C#CCCC(=O)NC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is ZTOCDQPXURKTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-6-7-13(17)16-12-9-8-11(14(18)19)15(3,4)10(12)2/h1,10-12H,6-9H2,2-4H3,(H,16,17)(H,18,19).
What are the key properties of 2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid?
2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 265.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-4-(pent-4-ynoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114028561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).