(3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate

C14H17ClO4 — CID 123323960

IUPAC(3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate
SMILESCC1CCC(COC(=O)c2cc(O)c(O)c(Cl)c2)C1
InChIInChI=1S/C14H17ClO4/c1-8-2-3-9(4-8)7-19-14(18)10-5-11(15)13(17)12(16)6-10/h5-6,8-9,16-17H,2-4,7H2,1H3
InChIKeyZHDULIFXZHQXBD-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.34
Rot. Bonds3

About (3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate

(3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate (PubChem CID 123323960) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is (3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate.

Molecular Properties

Compound Name(3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate
PubChem CID123323960
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Name(3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate
SMILESCC1CCC(COC(=O)c2cc(O)c(O)c(Cl)c2)C1
InChIInChI=1S/C14H17ClO4/c1-8-2-3-9(4-8)7-19-14(18)10-5-11(15)13(17)12(16)6-10/h5-6,8-9,16-17H,2-4,7H2,1H3
InChIKeyZHDULIFXZHQXBD-UHFFFAOYSA-N
XLogP3.34
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate?
The IUPAC name of (3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate (CID 123323960) is (3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate.
What is the SMILES notation for (3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate?
The canonical SMILES for (3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate is CC1CCC(COC(=O)c2cc(O)c(O)c(Cl)c2)C1.
What is the InChIKey of (3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate?
The InChIKey is ZHDULIFXZHQXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-8-2-3-9(4-8)7-19-14(18)10-5-11(15)13(17)12(16)6-10/h5-6,8-9,16-17H,2-4,7H2,1H3.
What are the key properties of (3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate?
(3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate has a molecular weight of 284.74 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclopentyl)methyl 3-chloro-4,5-dihydroxybenzoate is sourced from PubChem (CID 123323960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).