CID 134899397

C25H33CoO2 — CID 134899397

IUPAC—
SMILESCC1=C2C(=C3CCCCC3=CC2(C)C)CC2(C1)OCCCO2.[CH]1C=CC=C1.[Co]
InChIInChI=1S/C20H28O2.C5H5.Co/c1-14-11-20(21-9-6-10-22-20)13-17-16-8-5-4-7-15(16)12-19(2,3)18(14)17;1-2-4-5-3-1;/h12H,4-11,13H2,1-3H3;1-5H;
InChIKeyDTAJFXNFVUQGCI-UHFFFAOYSA-N
MW424.47 g/mol
LogP6.38
Rot. Bonds

About CID 134899397

CID 134899397 (PubChem CID 134899397) has the molecular formula C25H33CoO2 and a molecular weight of 424.47 g/mol.

Molecular Properties

Compound NameCID 134899397
PubChem CID134899397
Molecular FormulaC25H33CoO2
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name—
SMILESCC1=C2C(=C3CCCCC3=CC2(C)C)CC2(C1)OCCCO2.[CH]1C=CC=C1.[Co]
InChIInChI=1S/C20H28O2.C5H5.Co/c1-14-11-20(21-9-6-10-22-20)13-17-16-8-5-4-7-15(16)12-19(2,3)18(14)17;1-2-4-5-3-1;/h12H,4-11,13H2,1-3H3;1-5H;
InChIKeyDTAJFXNFVUQGCI-UHFFFAOYSA-N
XLogP6.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 134899397?
The IUPAC name of CID 134899397 (CID 134899397) is not available.
What is the SMILES notation for CID 134899397?
The canonical SMILES for CID 134899397 is CC1=C2C(=C3CCCCC3=CC2(C)C)CC2(C1)OCCCO2.[CH]1C=CC=C1.[Co].
What is the InChIKey of CID 134899397?
The InChIKey is DTAJFXNFVUQGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2.C5H5.Co/c1-14-11-20(21-9-6-10-22-20)13-17-16-8-5-4-7-15(16)12-19(2,3)18(14)17;1-2-4-5-3-1;/h12H,4-11,13H2,1-3H3;1-5H;.
What are the key properties of CID 134899397?
CID 134899397 has a molecular weight of 424.47 g/mol, XLogP of 6.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134899397 is sourced from PubChem (CID 134899397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).