CID 135003911

C24H30FeO — CID 135003911

IUPAC—
SMILESCOC1=CC(C2=C[CH]C=C2)CC(=C(C)C)CC1=C(C)C.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C19H25O.C5H5.Fe/c1-13(2)16-10-17(15-8-6-7-9-15)12-19(20-5)18(11-16)14(3)4;1-2-4-5-3-1;/h6-9,12,17H,10-11H2,1-5H3;1-5H;
InChIKeyMNKSNBAWFNZYJK-UHFFFAOYSA-N
MW390.35 g/mol
LogP6.61
Rot. Bonds2

About CID 135003911

CID 135003911 (PubChem CID 135003911) has the molecular formula C24H30FeO and a molecular weight of 390.35 g/mol.

Molecular Properties

Compound NameCID 135003911
PubChem CID135003911
Molecular FormulaC24H30FeO
Molecular Weight390.35 g/mol
Exact Mass390.16
IUPAC Name—
SMILESCOC1=CC(C2=C[CH]C=C2)CC(=C(C)C)CC1=C(C)C.[CH]1C=CC=C1.[Fe]
InChIInChI=1S/C19H25O.C5H5.Fe/c1-13(2)16-10-17(15-8-6-7-9-15)12-19(20-5)18(11-16)14(3)4;1-2-4-5-3-1;/h6-9,12,17H,10-11H2,1-5H3;1-5H;
InChIKeyMNKSNBAWFNZYJK-UHFFFAOYSA-N
XLogP6.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135003911?
The IUPAC name of CID 135003911 (CID 135003911) is not available.
What is the SMILES notation for CID 135003911?
The canonical SMILES for CID 135003911 is COC1=CC(C2=C[CH]C=C2)CC(=C(C)C)CC1=C(C)C.[CH]1C=CC=C1.[Fe].
What is the InChIKey of CID 135003911?
The InChIKey is MNKSNBAWFNZYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25O.C5H5.Fe/c1-13(2)16-10-17(15-8-6-7-9-15)12-19(20-5)18(11-16)14(3)4;1-2-4-5-3-1;/h6-9,12,17H,10-11H2,1-5H3;1-5H;.
What are the key properties of CID 135003911?
CID 135003911 has a molecular weight of 390.35 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135003911 is sourced from PubChem (CID 135003911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).