4-(5-chloropentoxymethyl)-5-methylcyclohexene

C13H23ClO — CID 43348471

IUPAC4-(5-chloropentoxymethyl)-5-methylcyclohexene
SMILESCC1CC=CCC1COCCCCCCl
InChIInChI=1S/C13H23ClO/c1-12-7-3-4-8-13(12)11-15-10-6-2-5-9-14/h3-4,12-13H,2,5-11H2,1H3
InChIKeyCNOOIPSTFCWBIM-UHFFFAOYSA-N
MW230.78 g/mol
LogP4.01
Rot. Bonds7

About 4-(5-chloropentoxymethyl)-5-methylcyclohexene

4-(5-chloropentoxymethyl)-5-methylcyclohexene (PubChem CID 43348471) has the molecular formula C13H23ClO and a molecular weight of 230.78 g/mol. Its IUPAC name is 4-(5-chloropentoxymethyl)-5-methylcyclohexene.

Molecular Properties

Compound Name4-(5-chloropentoxymethyl)-5-methylcyclohexene
PubChem CID43348471
Molecular FormulaC13H23ClO
Molecular Weight230.78 g/mol
Exact Mass230.14
IUPAC Name4-(5-chloropentoxymethyl)-5-methylcyclohexene
SMILESCC1CC=CCC1COCCCCCCl
InChIInChI=1S/C13H23ClO/c1-12-7-3-4-8-13(12)11-15-10-6-2-5-9-14/h3-4,12-13H,2,5-11H2,1H3
InChIKeyCNOOIPSTFCWBIM-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 54.01
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-(5-chloropentoxymethyl)-5-methylcyclohexene?
The IUPAC name of 4-(5-chloropentoxymethyl)-5-methylcyclohexene (CID 43348471) is 4-(5-chloropentoxymethyl)-5-methylcyclohexene.
What is the SMILES notation for 4-(5-chloropentoxymethyl)-5-methylcyclohexene?
The canonical SMILES for 4-(5-chloropentoxymethyl)-5-methylcyclohexene is CC1CC=CCC1COCCCCCCl.
What is the InChIKey of 4-(5-chloropentoxymethyl)-5-methylcyclohexene?
The InChIKey is CNOOIPSTFCWBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO/c1-12-7-3-4-8-13(12)11-15-10-6-2-5-9-14/h3-4,12-13H,2,5-11H2,1H3.
What are the key properties of 4-(5-chloropentoxymethyl)-5-methylcyclohexene?
4-(5-chloropentoxymethyl)-5-methylcyclohexene has a molecular weight of 230.78 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloropentoxymethyl)-5-methylcyclohexene is sourced from PubChem (CID 43348471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).