(E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid

C12H19NO3 — CID 19878133

IUPAC(E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid
SMILESC/C=C(/NC(=O)C1CCCCC1C)C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-10(12(15)16)13-11(14)9-7-5-4-6-8(9)2/h3,8-9H,4-7H2,1-2H3,(H,13,14)(H,15,16)/b10-3+
InChIKeyVKFXKOZEBUKYJV-XCVCLJGOSA-N
MW225.29 g/mol
LogP1.92
Rot. Bonds3

About (E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid

(E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid (PubChem CID 19878133) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid
PubChem CID19878133
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid
SMILESC/C=C(/NC(=O)C1CCCCC1C)C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-10(12(15)16)13-11(14)9-7-5-4-6-8(9)2/h3,8-9H,4-7H2,1-2H3,(H,13,14)(H,15,16)/b10-3+
InChIKeyVKFXKOZEBUKYJV-XCVCLJGOSA-N
XLogP1.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.92
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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Related Compounds

(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
(E)-2-[(2-tert-butylcyclopropanecarbonyl)amino]but-2-enoic acid
CID 19878194
2-methylcyclohexane-1-carboxylic acid;dihydrochloride
CID 90238967
2-methylcyclooctane-1-carboxylic acid
CID 21039885
2-[(2-methylcyclopentanecarbonyl)amino]cyclohexane-1-carboxylic acid
CID 107175594
1-[(2-methylcyclohexanecarbonyl)amino]cyclopropane-1-carboxylic acid
CID 122129367
cis-(1S,2R)-2-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 143706762
2-[(2-methylcyclopentanecarbonyl)amino]acetic acid
CID 107175041
3-fluoro-2-[(2-methylcyclohexanecarbonyl)amino]propanoic acid
CID 122129414
N-(2-amino-2-oxoethyl)-2-methylcyclohexane-1-carboxamide
CID 10420268
ethane;(1R)-2-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 143679818
1-[(2-methylcyclopentanecarbonyl)amino]cyclopropane-1-carboxylic acid
CID 107175622

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid?
The IUPAC name of (E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid (CID 19878133) is (E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid is C/C=C(/NC(=O)C1CCCCC1C)C(=O)O.
What is the InChIKey of (E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid?
The InChIKey is VKFXKOZEBUKYJV-XCVCLJGOSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-10(12(15)16)13-11(14)9-7-5-4-6-8(9)2/h3,8-9H,4-7H2,1-2H3,(H,13,14)(H,15,16)/b10-3+.
What are the key properties of (E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid?
(E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-methylcyclohexanecarbonyl)amino]but-2-enoic acid is sourced from PubChem (CID 19878133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).