4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C14H23NO3 — CID 102627506

IUPAC4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESC/C=C/C(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C14H23NO3/c1-5-6-12(16)15-11-8-7-10(13(17)18)14(3,4)9(11)2/h5-6,9-11H,7-8H2,1-4H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyYFHOVHFVAZKICL-AATRIKPKSA-N
MW253.34 g/mol
LogP2.20
Rot. Bonds3

About 4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102627506) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102627506
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESC/C=C/C(=O)NC1CCC(C(=O)O)C(C)(C)C1C
InChIInChI=1S/C14H23NO3/c1-5-6-12(16)15-11-8-7-10(13(17)18)14(3,4)9(11)2/h5-6,9-11H,7-8H2,1-4H3,(H,15,16)(H,17,18)/b6-5+
InChIKeyYFHOVHFVAZKICL-AATRIKPKSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102627506) is 4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is C/C=C/C(=O)NC1CCC(C(=O)O)C(C)(C)C1C.
What is the InChIKey of 4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is YFHOVHFVAZKICL-AATRIKPKSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-6-12(16)15-11-8-7-10(13(17)18)14(3,4)9(11)2/h5-6,9-11H,7-8H2,1-4H3,(H,15,16)(H,17,18)/b6-5+.
What are the key properties of 4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-but-2-enoyl]amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102627506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).