but-3-enoyl chloride;methylcyclohexane

C11H19ClO — CID 174438806

IUPACbut-3-enoyl chloride;methylcyclohexane
SMILESC=CCC(=O)Cl.CC1CCCCC1
InChIInChI=1S/C7H14.C4H5ClO/c1-7-5-3-2-4-6-7;1-2-3-4(5)6/h7H,2-6H2,1H3;2H,1,3H2
InChIKeyKNVYMFCRIVQFHG-UHFFFAOYSA-N
MW202.72 g/mol
LogP3.91
Rot. Bonds2

About but-3-enoyl chloride;methylcyclohexane

but-3-enoyl chloride;methylcyclohexane (PubChem CID 174438806) has the molecular formula C11H19ClO and a molecular weight of 202.72 g/mol. Its IUPAC name is but-3-enoyl chloride;methylcyclohexane.

Molecular Properties

Compound Namebut-3-enoyl chloride;methylcyclohexane
PubChem CID174438806
Molecular FormulaC11H19ClO
Molecular Weight202.72 g/mol
Exact Mass202.11
IUPAC Namebut-3-enoyl chloride;methylcyclohexane
SMILESC=CCC(=O)Cl.CC1CCCCC1
InChIInChI=1S/C7H14.C4H5ClO/c1-7-5-3-2-4-6-7;1-2-3-4(5)6/h7H,2-6H2,1H3;2H,1,3H2
InChIKeyKNVYMFCRIVQFHG-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.72
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enoyl chloride;methylcyclohexane?
The IUPAC name of but-3-enoyl chloride;methylcyclohexane (CID 174438806) is but-3-enoyl chloride;methylcyclohexane.
What is the SMILES notation for but-3-enoyl chloride;methylcyclohexane?
The canonical SMILES for but-3-enoyl chloride;methylcyclohexane is C=CCC(=O)Cl.CC1CCCCC1.
What is the InChIKey of but-3-enoyl chloride;methylcyclohexane?
The InChIKey is KNVYMFCRIVQFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14.C4H5ClO/c1-7-5-3-2-4-6-7;1-2-3-4(5)6/h7H,2-6H2,1H3;2H,1,3H2.
What are the key properties of but-3-enoyl chloride;methylcyclohexane?
but-3-enoyl chloride;methylcyclohexane has a molecular weight of 202.72 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoyl chloride;methylcyclohexane is sourced from PubChem (CID 174438806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).