pyren-1-ylmethyl propanoate

C20H16O2 — CID 101198857

IUPACpyren-1-ylmethyl propanoate
SMILESCCC(=O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H16O2/c1-2-18(21)22-12-16-9-8-15-7-6-13-4-3-5-14-10-11-17(16)20(15)19(13)14/h3-11H,2,12H2,1H3
InChIKeyDKDUUYJUJBUIEU-UHFFFAOYSA-N
MW288.35 g/mol
LogP5.04
Rot. Bonds3

About pyren-1-ylmethyl propanoate

pyren-1-ylmethyl propanoate (PubChem CID 101198857) has the molecular formula C20H16O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is pyren-1-ylmethyl propanoate.

Molecular Properties

Compound Namepyren-1-ylmethyl propanoate
PubChem CID101198857
Molecular FormulaC20H16O2
Molecular Weight288.35 g/mol
Exact Mass288.12
IUPAC Namepyren-1-ylmethyl propanoate
SMILESCCC(=O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H16O2/c1-2-18(21)22-12-16-9-8-15-7-6-13-4-3-5-14-10-11-17(16)20(15)19(13)14/h3-11H,2,12H2,1H3
InChIKeyDKDUUYJUJBUIEU-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.35
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-ylmethyl propanoate
CID 13262702
pyren-1-ylmethyl hexa-2,4-dienoate
CID 71422707
pyren-1-ylmethyl N,N-dioctylcarbamate
CID 58444353
1-ethylpyrene;methane
CID 142201759
1-ethylpyrene;propane
CID 144711239
ethane;1-(methoxymethyl)pyrene
CID 160555515
pyren-1-ylmethyl dihydrogen phosphate
CID 87084266
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 132519979
benzyl 6-(pyren-1-ylmethoxy)hexanoate
CID 15712419
triethyl pyrene-1,2,3-tricarboxylate
CID 10093467
1-(pyren-1-ylmethoxy)propan-2-ol
CID 174567671

Frequently Asked Questions

What is the IUPAC name of pyren-1-ylmethyl propanoate?
The IUPAC name of pyren-1-ylmethyl propanoate (CID 101198857) is pyren-1-ylmethyl propanoate.
What is the SMILES notation for pyren-1-ylmethyl propanoate?
The canonical SMILES for pyren-1-ylmethyl propanoate is CCC(=O)OCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyren-1-ylmethyl propanoate?
The InChIKey is DKDUUYJUJBUIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2/c1-2-18(21)22-12-16-9-8-15-7-6-13-4-3-5-14-10-11-17(16)20(15)19(13)14/h3-11H,2,12H2,1H3.
What are the key properties of pyren-1-ylmethyl propanoate?
pyren-1-ylmethyl propanoate has a molecular weight of 288.35 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-ylmethyl propanoate is sourced from PubChem (CID 101198857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).