4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid

C13H21NO3 — CID 60808701

IUPAC4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC/C=C(\C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-3-4-9(2)12(15)14-11-7-5-10(6-8-11)13(16)17/h4,10-11H,3,5-8H2,1-2H3,(H,14,15)(H,16,17)/b9-4+
InChIKeyQHFCSYOPRDOGKF-RUDMXATFSA-N
MW239.31 g/mol
LogP2.10
Rot. Bonds4

About 4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid

4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 60808701) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID60808701
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC/C=C(\C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-3-4-9(2)12(15)14-11-7-5-10(6-8-11)13(16)17/h4,10-11H,3,5-8H2,1-2H3,(H,14,15)(H,16,17)/b9-4+
InChIKeyQHFCSYOPRDOGKF-RUDMXATFSA-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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Related Compounds

(3R,4S,5S)-4-acetamido-5-amino-3-butyl-cyclohexene-1-carboxylic acid
CID 505928
(3R,4R,5S)-5-amino-4-acetamido-3-(2-ethylbutanamido)cyclohex-1-ene-1-carboxylic acid
CID 5329316
(3R,4R,5R)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid
CID 506137
4-Acetylamino-5-amino-3-(1-cyclohexyl-ethylamino)-cyclohex-1-enecarboxylic acid
CID 15956748
4-Acetylamino-5-amino-3-(2-ethyl-butyrylamino)-cyclohex-1-enecarboxylic acid
CID 15956755
(4R,5R)-4-acetamido-5-(diethylcarbamoyl)cyclohexene-1-carboxylic acid
CID 490478
(3R,4R)-4-acetamido-3-(diethylcarbamoyl)cyclohexene-1-carboxylic acid
CID 490479
4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 21470507
4-[(Hex-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 54267069
4-(Prop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 60808068
(E)-2-[1-(3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-yl)propan-2-yl]pent-2-enoic acid
CID 69123045
(4R)-4-acetamidocyclohexene-1-carboxylic acid
CID 89139351

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 60808701) is 4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid is CC/C=C(\C)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QHFCSYOPRDOGKF-RUDMXATFSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-4-9(2)12(15)14-11-7-5-10(6-8-11)13(16)17/h4,10-11H,3,5-8H2,1-2H3,(H,14,15)(H,16,17)/b9-4+.
What are the key properties of 4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid?
4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-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 4-[[(E)-2-methylpent-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60808701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).