CID 134902859

C15H19OZr- — CID 134902859

IUPAC—
SMILESC=CO.C=C[CH2-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr]
InChIInChI=1S/2C5H5.C3H5.C2H4O.Zr/c2*1-2-4-5-3-1;1-3-2;1-2-3;/h2*1-5H;3H,1-2H2;2-3H,1H2;/q;;-1;;
InChIKeyGVVYWHNUKNSGMV-UHFFFAOYSA-N
MW306.54 g/mol
LogP3.73
Rot. Bonds

About CID 134902859

CID 134902859 (PubChem CID 134902859) has the molecular formula C15H19OZr- and a molecular weight of 306.54 g/mol.

Molecular Properties

Compound NameCID 134902859
PubChem CID134902859
Molecular FormulaC15H19OZr-
Molecular Weight306.54 g/mol
Exact Mass305.05
IUPAC Name—
SMILESC=CO.C=C[CH2-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr]
InChIInChI=1S/2C5H5.C3H5.C2H4O.Zr/c2*1-2-4-5-3-1;1-3-2;1-2-3;/h2*1-5H;3H,1-2H2;2-3H,1H2;/q;;-1;;
InChIKeyGVVYWHNUKNSGMV-UHFFFAOYSA-N
XLogP3.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134902859?
The IUPAC name of CID 134902859 (CID 134902859) is not available.
What is the SMILES notation for CID 134902859?
The canonical SMILES for CID 134902859 is C=CO.C=C[CH2-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr].
What is the InChIKey of CID 134902859?
The InChIKey is GVVYWHNUKNSGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.C3H5.C2H4O.Zr/c2*1-2-4-5-3-1;1-3-2;1-2-3;/h2*1-5H;3H,1-2H2;2-3H,1H2;/q;;-1;;.
What are the key properties of CID 134902859?
CID 134902859 has a molecular weight of 306.54 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134902859 is sourced from PubChem (CID 134902859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).