CID 134971976

C20H26FeO — CID 134971976

IUPAC—
SMILESCCCCCCC(C)(O)C#CC1=C[CH]C=C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C15H21O.C5H5.Fe/c1-3-4-5-8-12-15(2,16)13-11-14-9-6-7-10-14;1-2-4-5-3-1;/h6-7,9-10,16H,3-5,8,12H2,1-2H3;1-5H;
InChIKeyCDNUZIVPGDUKPQ-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.73
Rot. Bonds5

About CID 134971976

CID 134971976 (PubChem CID 134971976) has the molecular formula C20H26FeO and a molecular weight of 338.27 g/mol.

Molecular Properties

Compound NameCID 134971976
PubChem CID134971976
Molecular FormulaC20H26FeO
Molecular Weight338.27 g/mol
Exact Mass338.13
IUPAC Name—
SMILESCCCCCCC(C)(O)C#CC1=C[CH]C=C1.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C15H21O.C5H5.Fe/c1-3-4-5-8-12-15(2,16)13-11-14-9-6-7-10-14;1-2-4-5-3-1;/h6-7,9-10,16H,3-5,8,12H2,1-2H3;1-5H;
InChIKeyCDNUZIVPGDUKPQ-UHFFFAOYSA-N
XLogP4.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134971976?
The IUPAC name of CID 134971976 (CID 134971976) is not available.
What is the SMILES notation for CID 134971976?
The canonical SMILES for CID 134971976 is CCCCCCC(C)(O)C#CC1=C[CH]C=C1.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 134971976?
The InChIKey is CDNUZIVPGDUKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O.C5H5.Fe/c1-3-4-5-8-12-15(2,16)13-11-14-9-6-7-10-14;1-2-4-5-3-1;/h6-7,9-10,16H,3-5,8,12H2,1-2H3;1-5H;.
What are the key properties of CID 134971976?
CID 134971976 has a molecular weight of 338.27 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134971976 is sourced from PubChem (CID 134971976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).