CID 11799857

C31H34FeO3+2 — CID 11799857

IUPAC—
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc([C]3[CH][CH][CH][CH]3)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C26H29O3.C5H5.Fe/c1-2-3-4-5-6-9-20-28-24-16-18-25(19-17-24)29-26(27)23-14-12-22(13-15-23)21-10-7-8-11-21;1-2-4-5-3-1;/h7-8,10-19H,2-6,9,20H2,1H3;1-5H;/q;;+2
InChIKeyYLLJVXNWNYARGK-UHFFFAOYSA-N
MW510.46 g/mol
LogP7.42
Rot. Bonds11

About CID 11799857

CID 11799857 (PubChem CID 11799857) has the molecular formula C31H34FeO3+2 and a molecular weight of 510.46 g/mol.

Molecular Properties

Compound NameCID 11799857
PubChem CID11799857
Molecular FormulaC31H34FeO3+2
Molecular Weight510.46 g/mol
Exact Mass510.18
IUPAC Name—
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc([C]3[CH][CH][CH][CH]3)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C26H29O3.C5H5.Fe/c1-2-3-4-5-6-9-20-28-24-16-18-25(19-17-24)29-26(27)23-14-12-22(13-15-23)21-10-7-8-11-21;1-2-4-5-3-1;/h7-8,10-19H,2-6,9,20H2,1H3;1-5H;/q;;+2
InChIKeyYLLJVXNWNYARGK-UHFFFAOYSA-N
XLogP7.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
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(4-heptoxyphenyl) 4-heptoxybenzoate
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[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of CID 11799857?
The IUPAC name of CID 11799857 (CID 11799857) is not available.
What is the SMILES notation for CID 11799857?
The canonical SMILES for CID 11799857 is CCCCCCCCOc1ccc(OC(=O)c2ccc([C]3[CH][CH][CH][CH]3)cc2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11799857?
The InChIKey is YLLJVXNWNYARGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O3.C5H5.Fe/c1-2-3-4-5-6-9-20-28-24-16-18-25(19-17-24)29-26(27)23-14-12-22(13-15-23)21-10-7-8-11-21;1-2-4-5-3-1;/h7-8,10-19H,2-6,9,20H2,1H3;1-5H;/q;;+2.
What are the key properties of CID 11799857?
CID 11799857 has a molecular weight of 510.46 g/mol, XLogP of 7.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11799857 is sourced from PubChem (CID 11799857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).