4-(3-chloropropoxymethyl)-5-methylcyclohexene

C11H19ClO — CID 43128788

IUPAC4-(3-chloropropoxymethyl)-5-methylcyclohexene
SMILESCC1CC=CCC1COCCCCl
InChIInChI=1S/C11H19ClO/c1-10-5-2-3-6-11(10)9-13-8-4-7-12/h2-3,10-11H,4-9H2,1H3
InChIKeyPFUUAPGWCRMMOF-UHFFFAOYSA-N
MW202.72 g/mol
LogP3.23
Rot. Bonds5

About 4-(3-chloropropoxymethyl)-5-methylcyclohexene

4-(3-chloropropoxymethyl)-5-methylcyclohexene (PubChem CID 43128788) has the molecular formula C11H19ClO and a molecular weight of 202.72 g/mol. Its IUPAC name is 4-(3-chloropropoxymethyl)-5-methylcyclohexene.

Molecular Properties

Compound Name4-(3-chloropropoxymethyl)-5-methylcyclohexene
PubChem CID43128788
Molecular FormulaC11H19ClO
Molecular Weight202.72 g/mol
Exact Mass202.11
IUPAC Name4-(3-chloropropoxymethyl)-5-methylcyclohexene
SMILESCC1CC=CCC1COCCCCl
InChIInChI=1S/C11H19ClO/c1-10-5-2-3-6-11(10)9-13-8-4-7-12/h2-3,10-11H,4-9H2,1H3
InChIKeyPFUUAPGWCRMMOF-UHFFFAOYSA-N
XLogP3.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.72
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-chloropropoxymethyl)-5-methylcyclohexene?
The IUPAC name of 4-(3-chloropropoxymethyl)-5-methylcyclohexene (CID 43128788) is 4-(3-chloropropoxymethyl)-5-methylcyclohexene.
What is the SMILES notation for 4-(3-chloropropoxymethyl)-5-methylcyclohexene?
The canonical SMILES for 4-(3-chloropropoxymethyl)-5-methylcyclohexene is CC1CC=CCC1COCCCCl.
What is the InChIKey of 4-(3-chloropropoxymethyl)-5-methylcyclohexene?
The InChIKey is PFUUAPGWCRMMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClO/c1-10-5-2-3-6-11(10)9-13-8-4-7-12/h2-3,10-11H,4-9H2,1H3.
What are the key properties of 4-(3-chloropropoxymethyl)-5-methylcyclohexene?
4-(3-chloropropoxymethyl)-5-methylcyclohexene has a molecular weight of 202.72 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxymethyl)-5-methylcyclohexene is sourced from PubChem (CID 43128788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).