CID 11039450

C32H39O4 — CID 11039450

IUPAC—
SMILES[CH2][CH][CH]C(CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)OC(c1ccccc1)c1ccccc1)OC=O
InChIInChI=1S/C32H39O4/c1-5-14-30(35-24-33)20-13-12-15-25(2)21-26(3)22-27(4)23-31(34)36-32(28-16-8-6-9-17-28)29-18-10-7-11-19-29/h5-11,14,16-19,22-25,30,32H,1,12-13,15,20-21H2,2-4H3/b26-22+,27-23+/t25-,30?/m1/s1
InChIKeyOKUYJSPZONAQQR-YSAFSBHOSA-N
MW487.66 g/mol
LogP7.58
Rot. Bonds16

About CID 11039450

CID 11039450 (PubChem CID 11039450) has the molecular formula C32H39O4 and a molecular weight of 487.66 g/mol.

Molecular Properties

Compound NameCID 11039450
PubChem CID11039450
Molecular FormulaC32H39O4
Molecular Weight487.66 g/mol
Exact Mass487.28
IUPAC Name—
SMILES[CH2][CH][CH]C(CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)OC(c1ccccc1)c1ccccc1)OC=O
InChIInChI=1S/C32H39O4/c1-5-14-30(35-24-33)20-13-12-15-25(2)21-26(3)22-27(4)23-31(34)36-32(28-16-8-6-9-17-28)29-18-10-7-11-19-29/h5-11,14,16-19,22-25,30,32H,1,12-13,15,20-21H2,2-4H3/b26-22+,27-23+/t25-,30?/m1/s1
InChIKeyOKUYJSPZONAQQR-YSAFSBHOSA-N
XLogP7.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11039450?
The IUPAC name of CID 11039450 (CID 11039450) is not available.
What is the SMILES notation for CID 11039450?
The canonical SMILES for CID 11039450 is [CH2][CH][CH]C(CCCC[C@@H](C)C/C(C)=C/C(C)=C/C(=O)OC(c1ccccc1)c1ccccc1)OC=O.
What is the InChIKey of CID 11039450?
The InChIKey is OKUYJSPZONAQQR-YSAFSBHOSA-N. The full InChI is InChI=1S/C32H39O4/c1-5-14-30(35-24-33)20-13-12-15-25(2)21-26(3)22-27(4)23-31(34)36-32(28-16-8-6-9-17-28)29-18-10-7-11-19-29/h5-11,14,16-19,22-25,30,32H,1,12-13,15,20-21H2,2-4H3/b26-22+,27-23+/t25-,30?/m1/s1.
What are the key properties of CID 11039450?
CID 11039450 has a molecular weight of 487.66 g/mol, XLogP of 7.58, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11039450 is sourced from PubChem (CID 11039450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).