[4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid

C11H18ClNO2 — CID 141050171

IUPAC[4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid
SMILESO=C(O)NCC1CCC(/C=C/CCl)CC1
InChIInChI=1S/C11H18ClNO2/c12-7-1-2-9-3-5-10(6-4-9)8-13-11(14)15/h1-2,9-10,13H,3-8H2,(H,14,15)/b2-1+
InChIKeyVGGDCIDJXRGLPI-OWOJBTEDSA-N
MW231.72 g/mol
LogP2.86
Rot. Bonds4

About [4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid

[4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid (PubChem CID 141050171) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is [4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid
PubChem CID141050171
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name[4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid
SMILESO=C(O)NCC1CCC(/C=C/CCl)CC1
InChIInChI=1S/C11H18ClNO2/c12-7-1-2-9-3-5-10(6-4-9)8-13-11(14)15/h1-2,9-10,13H,3-8H2,(H,14,15)/b2-1+
InChIKeyVGGDCIDJXRGLPI-OWOJBTEDSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid (CID 141050171) is [4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid is O=C(O)NCC1CCC(/C=C/CCl)CC1.
What is the InChIKey of [4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid?
The InChIKey is VGGDCIDJXRGLPI-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H18ClNO2/c12-7-1-2-9-3-5-10(6-4-9)8-13-11(14)15/h1-2,9-10,13H,3-8H2,(H,14,15)/b2-1+.
What are the key properties of [4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid?
[4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid has a molecular weight of 231.72 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-chloroprop-1-enyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 141050171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).