1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane

C14H25BrO — CID 139649162

IUPAC1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane
SMILESCC(C)=C1CCC(C)(OCCCCBr)CC1
InChIInChI=1S/C14H25BrO/c1-12(2)13-6-8-14(3,9-7-13)16-11-5-4-10-15/h4-11H2,1-3H3
InChIKeyAFSNLDVDMYGNOC-UHFFFAOYSA-N
MW289.26 g/mol
LogP4.85
Rot. Bonds5

About 1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane

1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane (PubChem CID 139649162) has the molecular formula C14H25BrO and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane.

Molecular Properties

Compound Name1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane
PubChem CID139649162
Molecular FormulaC14H25BrO
Molecular Weight289.26 g/mol
Exact Mass288.11
IUPAC Name1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane
SMILESCC(C)=C1CCC(C)(OCCCCBr)CC1
InChIInChI=1S/C14H25BrO/c1-12(2)13-6-8-14(3,9-7-13)16-11-5-4-10-15/h4-11H2,1-3H3
InChIKeyAFSNLDVDMYGNOC-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 54.85
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 1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane?
The IUPAC name of 1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane (CID 139649162) is 1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane.
What is the SMILES notation for 1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane?
The canonical SMILES for 1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane is CC(C)=C1CCC(C)(OCCCCBr)CC1.
What is the InChIKey of 1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane?
The InChIKey is AFSNLDVDMYGNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrO/c1-12(2)13-6-8-14(3,9-7-13)16-11-5-4-10-15/h4-11H2,1-3H3.
What are the key properties of 1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane?
1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane has a molecular weight of 289.26 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutoxy)-1-methyl-4-propan-2-ylidenecyclohexane is sourced from PubChem (CID 139649162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).