(2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid

C12H19NO3 — CID 89374190

IUPAC(2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid
SMILESC=CCCC(=O)N[C@H]1CCCCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-8-11(14)13-10-7-5-4-6-9(10)12(15)16/h2,9-10H,1,3-8H2,(H,13,14)(H,15,16)/t9?,10-/m0/s1
InChIKeyOBBAVWQTNJJRSW-AXDSSHIGSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds5

About (2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid

(2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid (PubChem CID 89374190) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid
PubChem CID89374190
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid
SMILESC=CCCC(=O)N[C@H]1CCCCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-8-11(14)13-10-7-5-4-6-9(10)12(15)16/h2,9-10H,1,3-8H2,(H,13,14)(H,15,16)/t9?,10-/m0/s1
InChIKeyOBBAVWQTNJJRSW-AXDSSHIGSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of (2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid (CID 89374190) is (2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for (2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid is C=CCCC(=O)N[C@H]1CCCCC1C(=O)O.
What is the InChIKey of (2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is OBBAVWQTNJJRSW-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-8-11(14)13-10-7-5-4-6-9(10)12(15)16/h2,9-10H,1,3-8H2,(H,13,14)(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid?
(2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pent-4-enoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 89374190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).