[3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate

C41H54O5 — CID 6443603

IUPAC[3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C41H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-38(43)45-31-36(30-42)46-39(44)23-18-19-32-24-25-35-27-26-33-20-17-21-34-28-29-37(32)41(35)40(33)34/h9-10,17,20-21,24-29,36,42H,2-8,11-16,18-19,22-23,30-31H2,1H3/b10-9-
InChIKeyIHCGSLDGWMPWJG-KTKRTIGZSA-N
MW626.88 g/mol
LogP10.39
Rot. Bonds23

About [3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate

[3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate (PubChem CID 6443603) has the molecular formula C41H54O5 and a molecular weight of 626.88 g/mol. Its IUPAC name is [3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate
PubChem CID6443603
Molecular FormulaC41H54O5
Molecular Weight626.88 g/mol
Exact Mass626.40
IUPAC Name[3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C41H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-38(43)45-31-36(30-42)46-39(44)23-18-19-32-24-25-35-27-26-33-20-17-21-34-28-29-37(32)41(35)40(33)34/h9-10,17,20-21,24-29,36,42H,2-8,11-16,18-19,22-23,30-31H2,1H3/b10-9-
InChIKeyIHCGSLDGWMPWJG-KTKRTIGZSA-N
XLogP10.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate?
The IUPAC name of [3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate (CID 6443603) is [3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of [3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate?
The InChIKey is IHCGSLDGWMPWJG-KTKRTIGZSA-N. The full InChI is InChI=1S/C41H54O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-38(43)45-31-36(30-42)46-39(44)23-18-19-32-24-25-35-27-26-33-20-17-21-34-28-29-37(32)41(35)40(33)34/h9-10,17,20-21,24-29,36,42H,2-8,11-16,18-19,22-23,30-31H2,1H3/b10-9-.
What are the key properties of [3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate?
[3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate has a molecular weight of 626.88 g/mol, XLogP of 10.39, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(4-pyren-1-ylbutanoyloxy)propyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 6443603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).