2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol

C12H14Cl2O3 — CID 131884667

IUPAC2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol
SMILESCc1c(O)c(Cl)c(C=CCCCO)c(O)c1Cl
InChIInChI=1S/C12H14Cl2O3/c1-7-9(13)12(17)8(10(14)11(7)16)5-3-2-4-6-15/h3,5,15-17H,2,4,6H2,1H3
InChIKeyIHIROBXLSOAPFU-UHFFFAOYSA-N
MW277.15 g/mol
LogP3.50
Rot. Bonds4

About 2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol

2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol (PubChem CID 131884667) has the molecular formula C12H14Cl2O3 and a molecular weight of 277.15 g/mol. Its IUPAC name is 2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol
PubChem CID131884667
Molecular FormulaC12H14Cl2O3
Molecular Weight277.15 g/mol
Exact Mass276.03
IUPAC Name2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol
SMILESCc1c(O)c(Cl)c(C=CCCCO)c(O)c1Cl
InChIInChI=1S/C12H14Cl2O3/c1-7-9(13)12(17)8(10(14)11(7)16)5-3-2-4-6-15/h3,5,15-17H,2,4,6H2,1H3
InChIKeyIHIROBXLSOAPFU-UHFFFAOYSA-N
XLogP3.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol?
The IUPAC name of 2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol (CID 131884667) is 2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol.
What is the SMILES notation for 2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol?
The canonical SMILES for 2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol is Cc1c(O)c(Cl)c(C=CCCCO)c(O)c1Cl.
What is the InChIKey of 2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol?
The InChIKey is IHIROBXLSOAPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3/c1-7-9(13)12(17)8(10(14)11(7)16)5-3-2-4-6-15/h3,5,15-17H,2,4,6H2,1H3.
What are the key properties of 2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol?
2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol has a molecular weight of 277.15 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(5-hydroxypent-1-enyl)-6-methylbenzene-1,4-diol is sourced from PubChem (CID 131884667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).