5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol

C11H17ClO2 — CID 175080439

IUPAC5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol
SMILESCCCCOC1(Cl)C=CC=C(O)C1C
InChIInChI=1S/C11H17ClO2/c1-3-4-8-14-11(12)7-5-6-10(13)9(11)2/h5-7,9,13H,3-4,8H2,1-2H3
InChIKeyBQSMYNSXGSVTGI-UHFFFAOYSA-N
MW216.71 g/mol
LogP3.39
Rot. Bonds4

About 5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol

5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol (PubChem CID 175080439) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is 5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol
PubChem CID175080439
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Name5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol
SMILESCCCCOC1(Cl)C=CC=C(O)C1C
InChIInChI=1S/C11H17ClO2/c1-3-4-8-14-11(12)7-5-6-10(13)9(11)2/h5-7,9,13H,3-4,8H2,1-2H3
InChIKeyBQSMYNSXGSVTGI-UHFFFAOYSA-N
XLogP3.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol?
The IUPAC name of 5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol (CID 175080439) is 5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol?
The canonical SMILES for 5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol is CCCCOC1(Cl)C=CC=C(O)C1C.
What is the InChIKey of 5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol?
The InChIKey is BQSMYNSXGSVTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-3-4-8-14-11(12)7-5-6-10(13)9(11)2/h5-7,9,13H,3-4,8H2,1-2H3.
What are the key properties of 5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol?
5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol has a molecular weight of 216.71 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-5-chloro-6-methylcyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 175080439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).