phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate

C14H18O5 — CID 173363613

IUPACphenyl 2-(dimethoxymethyl)pent-2-eneperoxoate
SMILESCCC=C(C(=O)OOc1ccccc1)C(OC)OC
InChIInChI=1S/C14H18O5/c1-4-8-12(14(16-2)17-3)13(15)19-18-11-9-6-5-7-10-11/h5-10,14H,4H2,1-3H3
InChIKeyIRLZNXPSAJTGPT-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.48
Rot. Bonds7

About phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate

phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate (PubChem CID 173363613) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate.

Molecular Properties

Compound Namephenyl 2-(dimethoxymethyl)pent-2-eneperoxoate
PubChem CID173363613
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namephenyl 2-(dimethoxymethyl)pent-2-eneperoxoate
SMILESCCC=C(C(=O)OOc1ccccc1)C(OC)OC
InChIInChI=1S/C14H18O5/c1-4-8-12(14(16-2)17-3)13(15)19-18-11-9-6-5-7-10-11/h5-10,14H,4H2,1-3H3
InChIKeyIRLZNXPSAJTGPT-UHFFFAOYSA-N
XLogP2.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-ethyl-2-methylpent-2-eneperoxoate
CID 151093532
(Z)-2-phenoxypent-2-enoic acid
CID 70559179
phenyl 2-methyltetradec-2-eneperoxoate
CID 175701959
CID 53446480
CID 53446480
azane;phenylperoxybenzene
CID 174490395
propyl 2-methoxy-2-phenoxyacetate
CID 139936534
ethane;methyl phenyl carbonate
CID 91113838
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
methyl (E)-2-propan-2-ylpent-2-enoate
CID 10441923
2-methoxy-N-methyl-2-phenoxyacetamide
CID 69350030
4-hydroxy-1,1-dimethoxy-4-phenylbutan-2-one
CID 101201301
acetic acid;phenyl 2-phenylethaneperoxoate
CID 87374705

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate?
The IUPAC name of phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate (CID 173363613) is phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate.
What is the SMILES notation for phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate?
The canonical SMILES for phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate is CCC=C(C(=O)OOc1ccccc1)C(OC)OC.
What is the InChIKey of phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate?
The InChIKey is IRLZNXPSAJTGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-8-12(14(16-2)17-3)13(15)19-18-11-9-6-5-7-10-11/h5-10,14H,4H2,1-3H3.
What are the key properties of phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate?
phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate has a molecular weight of 266.29 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(dimethoxymethyl)pent-2-eneperoxoate is sourced from PubChem (CID 173363613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).