pyren-1-yl pentanoate

C21H18O2 — CID 174878717

IUPACpyren-1-yl pentanoate
SMILESCCCCC(=O)Oc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H18O2/c1-2-3-7-19(22)23-18-13-11-16-9-8-14-5-4-6-15-10-12-17(18)21(16)20(14)15/h4-6,8-13H,2-3,7H2,1H3
InChIKeyGOHDQBBGPNJWIY-UHFFFAOYSA-N
MW302.37 g/mol
LogP5.68
Rot. Bonds4

About pyren-1-yl pentanoate

pyren-1-yl pentanoate (PubChem CID 174878717) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is pyren-1-yl pentanoate.

Molecular Properties

Compound Namepyren-1-yl pentanoate
PubChem CID174878717
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Namepyren-1-yl pentanoate
SMILESCCCCC(=O)Oc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H18O2/c1-2-3-7-19(22)23-18-13-11-16-9-8-14-5-4-6-15-10-12-17(18)21(16)20(14)15/h4-6,8-13H,2-3,7H2,1H3
InChIKeyGOHDQBBGPNJWIY-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.37
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;pyren-1-yl butanoate;trichlorocobalt
CID 175280808
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
(3-iodo-2-pentanoyloxyphenyl) pentanoate
CID 90032443
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
pyren-1-yl 4-(2,5-dihydroxypyrrol-1-yl)-4-pyren-1-ylbutanoate
CID 57153064
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
(3-hexyl-2-octanoyloxyphenyl) octanoate
CID 90025044
[3-(2-methylpropyl)-2-pentanoyloxyphenyl] pentanoate
CID 90031644
5-O-naphthalen-1-yl 1-O-propyl pentanedioate
CID 91708094

Frequently Asked Questions

What is the IUPAC name of pyren-1-yl pentanoate?
The IUPAC name of pyren-1-yl pentanoate (CID 174878717) is pyren-1-yl pentanoate.
What is the SMILES notation for pyren-1-yl pentanoate?
The canonical SMILES for pyren-1-yl pentanoate is CCCCC(=O)Oc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyren-1-yl pentanoate?
The InChIKey is GOHDQBBGPNJWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2/c1-2-3-7-19(22)23-18-13-11-16-9-8-14-5-4-6-15-10-12-17(18)21(16)20(14)15/h4-6,8-13H,2-3,7H2,1H3.
What are the key properties of pyren-1-yl pentanoate?
pyren-1-yl pentanoate has a molecular weight of 302.37 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-yl pentanoate is sourced from PubChem (CID 174878717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).