4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol

C10H15BrO3 — CID 130195002

IUPAC4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol
SMILESCOCCCOC1=C(O)C=CC(Br)C1
InChIInChI=1S/C10H15BrO3/c1-13-5-2-6-14-10-7-8(11)3-4-9(10)12/h3-4,8,12H,2,5-7H2,1H3
InChIKeyHZVMGJQXUSVSPT-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.53
Rot. Bonds5

About 4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol

4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol (PubChem CID 130195002) has the molecular formula C10H15BrO3 and a molecular weight of 263.13 g/mol. Its IUPAC name is 4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol
PubChem CID130195002
Molecular FormulaC10H15BrO3
Molecular Weight263.13 g/mol
Exact Mass262.02
IUPAC Name4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol
SMILESCOCCCOC1=C(O)C=CC(Br)C1
InChIInChI=1S/C10H15BrO3/c1-13-5-2-6-14-10-7-8(11)3-4-9(10)12/h3-4,8,12H,2,5-7H2,1H3
InChIKeyHZVMGJQXUSVSPT-UHFFFAOYSA-N
XLogP2.53
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol (CID 130195002) is 4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol is COCCCOC1=C(O)C=CC(Br)C1.
What is the InChIKey of 4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol?
The InChIKey is HZVMGJQXUSVSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO3/c1-13-5-2-6-14-10-7-8(11)3-4-9(10)12/h3-4,8,12H,2,5-7H2,1H3.
What are the key properties of 4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol?
4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol has a molecular weight of 263.13 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methoxypropoxy)cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 130195002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).