3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane

C13H23ClO — CID 77051551

IUPAC3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane
SMILESCC1CC(OCC=CCCl)CC(C)(C)C1
InChIInChI=1S/C13H23ClO/c1-11-8-12(10-13(2,3)9-11)15-7-5-4-6-14/h4-5,11-12H,6-10H2,1-3H3
InChIKeyDXWFHHGGYNAIIJ-UHFFFAOYSA-N
MW230.78 g/mol
LogP4.01
Rot. Bonds4

About 3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane

3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane (PubChem CID 77051551) has the molecular formula C13H23ClO and a molecular weight of 230.78 g/mol. Its IUPAC name is 3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane.

Molecular Properties

Compound Name3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane
PubChem CID77051551
Molecular FormulaC13H23ClO
Molecular Weight230.78 g/mol
Exact Mass230.14
IUPAC Name3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane
SMILESCC1CC(OCC=CCCl)CC(C)(C)C1
InChIInChI=1S/C13H23ClO/c1-11-8-12(10-13(2,3)9-11)15-7-5-4-6-14/h4-5,11-12H,6-10H2,1-3H3
InChIKeyDXWFHHGGYNAIIJ-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1,3,3-Tetramethyl-5-prop-2-enoxycyclohexane
CID 59050412
1,1,3-Trimethyl-5-prop-2-enoxycyclohexane
CID 3644009
1-(4-Chlorobut-2-enoxy)-4-methylcyclohexane
CID 77051491
1-(4-Chlorobut-2-enoxy)-2-methylcyclohexane
CID 77051493
2-(4-Chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 77051661
1-(4-Chlorobut-2-enoxy)-3-methylcyclohexane
CID 77051717
1-(4-Chlorobut-2-enoxy)-3-ethylcyclohexane
CID 77051885
1-(4-Chlorobut-2-enoxy)-3,5-dimethylcyclohexane
CID 77054187
4-(4-Chlorobut-2-enoxy)-1,2-dimethylcyclohexane
CID 77054526
3-[2-(Chloromethyl)prop-2-enoxy]-1,1,5-trimethylcyclohexane
CID 103066019
1-[2-(Chloromethyl)prop-2-enoxy]-3,5-dimethylcyclohexane
CID 103066142
4-[(E)-4-chlorobut-2-enoxy]-1,1-dimethylcyclohexane
CID 114340922

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane?
The IUPAC name of 3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane (CID 77051551) is 3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane.
What is the SMILES notation for 3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane?
The canonical SMILES for 3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane is CC1CC(OCC=CCCl)CC(C)(C)C1.
What is the InChIKey of 3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane?
The InChIKey is DXWFHHGGYNAIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClO/c1-11-8-12(10-13(2,3)9-11)15-7-5-4-6-14/h4-5,11-12H,6-10H2,1-3H3.
What are the key properties of 3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane?
3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane has a molecular weight of 230.78 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-2-enoxy)-1,1,5-trimethylcyclohexane is sourced from PubChem (CID 77051551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).