1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate

C20H24O5 — CID 11035330

IUPAC1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate
SMILESCC(=O)OCOC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C20H24O5/c1-17(21)24-16-25-20(14-22-12-18-8-4-2-5-9-18)15-23-13-19-10-6-3-7-11-19/h2-11,20H,12-16H2,1H3
InChIKeyQHHLLMASUBEZEZ-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.33
Rot. Bonds11

About 1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate

1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate (PubChem CID 11035330) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate.

Molecular Properties

Compound Name1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate
PubChem CID11035330
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate
SMILESCC(=O)OCOC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C20H24O5/c1-17(21)24-16-25-20(14-22-12-18-8-4-2-5-9-18)15-23-13-19-10-6-3-7-11-19/h2-11,20H,12-16H2,1H3
InChIKeyQHHLLMASUBEZEZ-UHFFFAOYSA-N
XLogP3.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate?
The IUPAC name of 1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate (CID 11035330) is 1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate.
What is the SMILES notation for 1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate?
The canonical SMILES for 1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate is CC(=O)OCOC(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of 1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate?
The InChIKey is QHHLLMASUBEZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-17(21)24-16-25-20(14-22-12-18-8-4-2-5-9-18)15-23-13-19-10-6-3-7-11-19/h2-11,20H,12-16H2,1H3.
What are the key properties of 1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate?
1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate has a molecular weight of 344.41 g/mol, XLogP of 3.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(phenylmethoxy)propan-2-yloxymethyl acetate is sourced from PubChem (CID 11035330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).