4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol

C9H13ClO2 — CID 151017280

IUPAC4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol
SMILESCCC(Cl)C1=CCC(O)(O)C=C1
InChIInChI=1S/C9H13ClO2/c1-2-8(10)7-3-5-9(11,12)6-4-7/h3-5,8,11-12H,2,6H2,1H3
InChIKeyLXIPJZCVTBSYHK-UHFFFAOYSA-N
MW188.65 g/mol
LogP1.57
Rot. Bonds2

About 4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol

4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol (PubChem CID 151017280) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol
PubChem CID151017280
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol
SMILESCCC(Cl)C1=CCC(O)(O)C=C1
InChIInChI=1S/C9H13ClO2/c1-2-8(10)7-3-5-9(11,12)6-4-7/h3-5,8,11-12H,2,6H2,1H3
InChIKeyLXIPJZCVTBSYHK-UHFFFAOYSA-N
XLogP1.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol (CID 151017280) is 4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol is CCC(Cl)C1=CCC(O)(O)C=C1.
What is the InChIKey of 4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol?
The InChIKey is LXIPJZCVTBSYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-2-8(10)7-3-5-9(11,12)6-4-7/h3-5,8,11-12H,2,6H2,1H3.
What are the key properties of 4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol?
4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol has a molecular weight of 188.65 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)cyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 151017280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).