1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid

C13H21NO3 — CID 43163169

IUPAC1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESC/C=C/C(=O)NC1(C(=O)O)CCC(CC)CC1
InChIInChI=1S/C13H21NO3/c1-3-5-11(15)14-13(12(16)17)8-6-10(4-2)7-9-13/h3,5,10H,4,6-9H2,1-2H3,(H,14,15)(H,16,17)/b5-3+
InChIKeySMFOIUMKMZOOJJ-HWKANZROSA-N
MW239.31 g/mol
LogP2.10
Rot. Bonds4

About 1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid

1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 43163169) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID43163169
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESC/C=C/C(=O)NC1(C(=O)O)CCC(CC)CC1
InChIInChI=1S/C13H21NO3/c1-3-5-11(15)14-13(12(16)17)8-6-10(4-2)7-9-13/h3,5,10H,4,6-9H2,1-2H3,(H,14,15)(H,16,17)/b5-3+
InChIKeySMFOIUMKMZOOJJ-HWKANZROSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.10
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 1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid (CID 43163169) is 1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid is C/C=C/C(=O)NC1(C(=O)O)CCC(CC)CC1.
What is the InChIKey of 1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is SMFOIUMKMZOOJJ-HWKANZROSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-5-11(15)14-13(12(16)17)8-6-10(4-2)7-9-13/h3,5,10H,4,6-9H2,1-2H3,(H,14,15)(H,16,17)/b5-3+.
What are the key properties of 1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid?
1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-but-2-enoyl]amino]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43163169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).