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

C14H23NO3 — CID 21470507

IUPAC4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC/C=C/C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H23NO3/c1-2-3-4-5-13(16)15-10-11-6-8-12(9-7-11)14(17)18/h4-5,11-12H,2-3,6-10H2,1H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyRHMYOTLRWKTTDD-SNAWJCMRSA-N
MW253.34 g/mol
LogP2.35
Rot. Bonds6

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

4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 21470507) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID21470507
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC/C=C/C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C14H23NO3/c1-2-3-4-5-13(16)15-10-11-6-8-12(9-7-11)14(17)18/h4-5,11-12H,2-3,6-10H2,1H3,(H,15,16)(H,17,18)/b5-4+
InChIKeyRHMYOTLRWKTTDD-SNAWJCMRSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.35
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)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 21470507) is 4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid is CCC/C=C/C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RHMYOTLRWKTTDD-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H23NO3/c1-2-3-4-5-13(16)15-10-11-6-8-12(9-7-11)14(17)18/h4-5,11-12H,2-3,6-10H2,1H3,(H,15,16)(H,17,18)/b5-4+.
What are the key properties of 4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 21470507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).