3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol

C12H15ClO3 — CID 3048390

IUPAC3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol
SMILESC=CCc1cccc(Cl)c1OCC(O)CO
InChIInChI=1S/C12H15ClO3/c1-2-4-9-5-3-6-11(13)12(9)16-8-10(15)7-14/h2-3,5-6,10,14-15H,1,4,7-8H2
InChIKeyRBMARMBAZFJJRX-UHFFFAOYSA-N
MW242.70 g/mol
LogP1.80
Rot. Bonds6

About 3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol

3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol (PubChem CID 3048390) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol
PubChem CID3048390
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol
SMILESC=CCc1cccc(Cl)c1OCC(O)CO
InChIInChI=1S/C12H15ClO3/c1-2-4-9-5-3-6-11(13)12(9)16-8-10(15)7-14/h2-3,5-6,10,14-15H,1,4,7-8H2
InChIKeyRBMARMBAZFJJRX-UHFFFAOYSA-N
XLogP1.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol?
The IUPAC name of 3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol (CID 3048390) is 3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol.
What is the SMILES notation for 3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol?
The canonical SMILES for 3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol is C=CCc1cccc(Cl)c1OCC(O)CO.
What is the InChIKey of 3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol?
The InChIKey is RBMARMBAZFJJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-2-4-9-5-3-6-11(13)12(9)16-8-10(15)7-14/h2-3,5-6,10,14-15H,1,4,7-8H2.
What are the key properties of 3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol?
3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol has a molecular weight of 242.70 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-prop-2-enylphenoxy)propane-1,2-diol is sourced from PubChem (CID 3048390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).