pentoxymethyl benzoate

C13H18O3 — CID 67613066

IUPACpentoxymethyl benzoate
SMILESCCCCCOCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-2-3-7-10-15-11-16-13(14)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
InChIKeyMWVHMAFZPANSID-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.01
Rot. Bonds7

About pentoxymethyl benzoate

pentoxymethyl benzoate (PubChem CID 67613066) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is pentoxymethyl benzoate.

Molecular Properties

Compound Namepentoxymethyl benzoate
PubChem CID67613066
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namepentoxymethyl benzoate
SMILESCCCCCOCOC(=O)c1ccccc1
InChIInChI=1S/C13H18O3/c1-2-3-7-10-15-11-16-13(14)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
InChIKeyMWVHMAFZPANSID-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nonoxyethyl benzoate
CID 140608587
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
2-methoxyethoxymethyl benzoate
CID 11275823
(111C)butyl benzoate
CID 11994383
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
benzoic acid;1-pentoxypentane
CID 70815519

Frequently Asked Questions

What is the IUPAC name of pentoxymethyl benzoate?
The IUPAC name of pentoxymethyl benzoate (CID 67613066) is pentoxymethyl benzoate.
What is the SMILES notation for pentoxymethyl benzoate?
The canonical SMILES for pentoxymethyl benzoate is CCCCCOCOC(=O)c1ccccc1.
What is the InChIKey of pentoxymethyl benzoate?
The InChIKey is MWVHMAFZPANSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-3-7-10-15-11-16-13(14)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3.
What are the key properties of pentoxymethyl benzoate?
pentoxymethyl benzoate has a molecular weight of 222.28 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentoxymethyl benzoate is sourced from PubChem (CID 67613066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).