2-ethylhexyl 4-pyren-1-ylbutanoate

C28H32O2 — CID 122216586

IUPAC2-ethylhexyl 4-pyren-1-ylbutanoate
SMILESCCCCC(CC)COC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C28H32O2/c1-3-5-8-20(4-2)19-30-26(29)12-7-9-21-13-14-24-16-15-22-10-6-11-23-17-18-25(21)28(24)27(22)23/h6,10-11,13-18,20H,3-5,7-9,12,19H2,1-2H3
InChIKeyGMKWOOMAPJXVRA-UHFFFAOYSA-N
MW400.56 g/mol
LogP7.67
Rot. Bonds10

About 2-ethylhexyl 4-pyren-1-ylbutanoate

2-ethylhexyl 4-pyren-1-ylbutanoate (PubChem CID 122216586) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-ethylhexyl 4-pyren-1-ylbutanoate.

Molecular Properties

Compound Name2-ethylhexyl 4-pyren-1-ylbutanoate
PubChem CID122216586
Molecular FormulaC28H32O2
Molecular Weight400.56 g/mol
Exact Mass400.24
IUPAC Name2-ethylhexyl 4-pyren-1-ylbutanoate
SMILESCCCCC(CC)COC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C28H32O2/c1-3-5-8-20(4-2)19-30-26(29)12-7-9-21-13-14-24-16-15-22-10-6-11-23-17-18-25(21)28(24)27(22)23/h6,10-11,13-18,20H,3-5,7-9,12,19H2,1-2H3
InChIKeyGMKWOOMAPJXVRA-UHFFFAOYSA-N
XLogP7.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 57.67
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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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-pyren-1-ylbutanoate?
The IUPAC name of 2-ethylhexyl 4-pyren-1-ylbutanoate (CID 122216586) is 2-ethylhexyl 4-pyren-1-ylbutanoate.
What is the SMILES notation for 2-ethylhexyl 4-pyren-1-ylbutanoate?
The canonical SMILES for 2-ethylhexyl 4-pyren-1-ylbutanoate is CCCCC(CC)COC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2-ethylhexyl 4-pyren-1-ylbutanoate?
The InChIKey is GMKWOOMAPJXVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O2/c1-3-5-8-20(4-2)19-30-26(29)12-7-9-21-13-14-24-16-15-22-10-6-11-23-17-18-25(21)28(24)27(22)23/h6,10-11,13-18,20H,3-5,7-9,12,19H2,1-2H3.
What are the key properties of 2-ethylhexyl 4-pyren-1-ylbutanoate?
2-ethylhexyl 4-pyren-1-ylbutanoate has a molecular weight of 400.56 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-pyren-1-ylbutanoate is sourced from PubChem (CID 122216586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).