CID 135060363

C14H28CaO4+2 — CID 135060363

IUPAC—
SMILESCOCCOCCOCCOC.[CH2]C=C.[CH2]C=C.[Ca+2]
InChIInChI=1S/C8H18O4.2C3H5.Ca/c1-9-3-5-11-7-8-12-6-4-10-2;2*1-3-2;/h3-8H2,1-2H3;2*3H,1-2H2;/q;;;+2
InChIKeyMMBNYOGAOHGMAQ-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.94
Rot. Bonds9

About CID 135060363

CID 135060363 (PubChem CID 135060363) has the molecular formula C14H28CaO4+2 and a molecular weight of 300.45 g/mol.

Molecular Properties

Compound NameCID 135060363
PubChem CID135060363
Molecular FormulaC14H28CaO4+2
Molecular Weight300.45 g/mol
Exact Mass300.16
IUPAC Name—
SMILESCOCCOCCOCCOC.[CH2]C=C.[CH2]C=C.[Ca+2]
InChIInChI=1S/C8H18O4.2C3H5.Ca/c1-9-3-5-11-7-8-12-6-4-10-2;2*1-3-2;/h3-8H2,1-2H3;2*3H,1-2H2;/q;;;+2
InChIKeyMMBNYOGAOHGMAQ-UHFFFAOYSA-N
XLogP1.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135060363?
The IUPAC name of CID 135060363 (CID 135060363) is not available.
What is the SMILES notation for CID 135060363?
The canonical SMILES for CID 135060363 is COCCOCCOCCOC.[CH2]C=C.[CH2]C=C.[Ca+2].
What is the InChIKey of CID 135060363?
The InChIKey is MMBNYOGAOHGMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4.2C3H5.Ca/c1-9-3-5-11-7-8-12-6-4-10-2;2*1-3-2;/h3-8H2,1-2H3;2*3H,1-2H2;/q;;;+2.
What are the key properties of CID 135060363?
CID 135060363 has a molecular weight of 300.45 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135060363 is sourced from PubChem (CID 135060363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).