2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane

C14H25ClO — CID 77051661

IUPAC2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)C(OCC=CCCl)C1
InChIInChI=1S/C14H25ClO/c1-11(2)13-7-6-12(3)10-14(13)16-9-5-4-8-15/h4-5,11-14H,6-10H2,1-3H3
InChIKeyPNSHVRLWMAIXQV-UHFFFAOYSA-N
MW244.81 g/mol
LogP4.26
Rot. Bonds5

About 2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane

2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane (PubChem CID 77051661) has the molecular formula C14H25ClO and a molecular weight of 244.81 g/mol. Its IUPAC name is 2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane.

Molecular Properties

Compound Name2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane
PubChem CID77051661
Molecular FormulaC14H25ClO
Molecular Weight244.81 g/mol
Exact Mass244.16
IUPAC Name2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)C(OCC=CCCl)C1
InChIInChI=1S/C14H25ClO/c1-11(2)13-7-6-12(3)10-14(13)16-9-5-4-8-15/h4-5,11-14H,6-10H2,1-3H3
InChIKeyPNSHVRLWMAIXQV-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.81
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane?
The IUPAC name of 2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane (CID 77051661) is 2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane.
What is the SMILES notation for 2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane?
The canonical SMILES for 2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane is CC1CCC(C(C)C)C(OCC=CCCl)C1.
What is the InChIKey of 2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane?
The InChIKey is PNSHVRLWMAIXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClO/c1-11(2)13-7-6-12(3)10-14(13)16-9-5-4-8-15/h4-5,11-14H,6-10H2,1-3H3.
What are the key properties of 2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane?
2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane has a molecular weight of 244.81 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-2-enoxy)-4-methyl-1-propan-2-ylcyclohexane is sourced from PubChem (CID 77051661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).