(1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate

C41H56O4 — CID 54090226

IUPAC(1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate
SMILESCCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C41H56O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-44-32-37(31-42)45-39(43)23-19-20-33-24-25-36-27-26-34-21-18-22-35-28-29-38(33)41(36)40(34)35/h9-10,18,21-22,24-29,37,42H,2-8,11-17,19-20,23,30-32H2,1H3
InChIKeyMTICTJSBVZKNLJ-UHFFFAOYSA-N
MW612.90 g/mol
LogP10.86
Rot. Bonds24

About (1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate

(1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate (PubChem CID 54090226) has the molecular formula C41H56O4 and a molecular weight of 612.90 g/mol. Its IUPAC name is (1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate.

Molecular Properties

Compound Name(1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate
PubChem CID54090226
Molecular FormulaC41H56O4
Molecular Weight612.90 g/mol
Exact Mass612.42
IUPAC Name(1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate
SMILESCCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C41H56O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-44-32-37(31-42)45-39(43)23-19-20-33-24-25-36-27-26-34-21-18-22-35-28-29-38(33)41(36)40(34)35/h9-10,18,21-22,24-29,37,42H,2-8,11-17,19-20,23,30-32H2,1H3
InChIKeyMTICTJSBVZKNLJ-UHFFFAOYSA-N
XLogP10.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.90
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate?
The IUPAC name of (1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate (CID 54090226) is (1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate.
What is the SMILES notation for (1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate?
The canonical SMILES for (1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate is CCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate?
The InChIKey is MTICTJSBVZKNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-44-32-37(31-42)45-39(43)23-19-20-33-24-25-36-27-26-34-21-18-22-35-28-29-38(33)41(36)40(34)35/h9-10,18,21-22,24-29,37,42H,2-8,11-17,19-20,23,30-32H2,1H3.
What are the key properties of (1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate?
(1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate has a molecular weight of 612.90 g/mol, XLogP of 10.86, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-octadec-9-enoxypropan-2-yl) 4-pyren-1-ylbutanoate is sourced from PubChem (CID 54090226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).