methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate

C11H13ClO5 — CID 171862640

IUPACmethyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C(O)C(O)CCl)c1
InChIInChI=1S/C11H13ClO5/c1-17-11(16)6-2-3-8(13)7(4-6)10(15)9(14)5-12/h2-4,9-10,13-15H,5H2,1H3
InChIKeyVVZCFWNEKUBDFK-UHFFFAOYSA-N
MW260.67 g/mol
LogP0.81
Rot. Bonds4

About methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate

methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate (PubChem CID 171862640) has the molecular formula C11H13ClO5 and a molecular weight of 260.67 g/mol. Its IUPAC name is methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
PubChem CID171862640
Molecular FormulaC11H13ClO5
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Namemethyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C(O)C(O)CCl)c1
InChIInChI=1S/C11H13ClO5/c1-17-11(16)6-2-3-8(13)7(4-6)10(15)9(14)5-12/h2-4,9-10,13-15H,5H2,1H3
InChIKeyVVZCFWNEKUBDFK-UHFFFAOYSA-N
XLogP0.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
3,4-dihydroxy-4-(2-hydroxy-4-methoxycarbonylphenyl)butanoic acid
CID 171878826
methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
CID 171893160
ethyl 4-amino-3-(3-chloro-1,2-dihydroxypropyl)benzoate
CID 171862954
methyl 3-(dicyanomethyl)-4-hydroxybenzoate
CID 135044304
methyl 4-(3-cyano-1,2-dihydroxypropyl)-3-hydroxybenzoate
CID 171902116
methyl 3-[1,2-dihydroxy-3-(methylamino)propyl]-4-methylbenzoate
CID 171858509
methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
CID 121230691
methyl 3-(4-amino-1,2-dihydroxy-4-oxobutyl)-4-methoxybenzoate
CID 171900062
methyl 3-[(2-chloroacetyl)amino]-4-hydroxybenzoate
CID 66521938
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate?
The IUPAC name of methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate (CID 171862640) is methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate?
The canonical SMILES for methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate is COC(=O)c1ccc(O)c(C(O)C(O)CCl)c1.
What is the InChIKey of methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate?
The InChIKey is VVZCFWNEKUBDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO5/c1-17-11(16)6-2-3-8(13)7(4-6)10(15)9(14)5-12/h2-4,9-10,13-15H,5H2,1H3.
What are the key properties of methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate?
methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate has a molecular weight of 260.67 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate is sourced from PubChem (CID 171862640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).