CID 85357660

C13H27O3Ti — CID 85357660

IUPAC—
SMILESCO.CO.CO.C[C]1C(C)=C(C)C(C)=C1C.[Ti]
InChIInChI=1S/C10H15.3CH4O.Ti/c1-6-7(2)9(4)10(5)8(6)3;3*1-2;/h1-5H3;3*2H,1H3;
InChIKeyPMQRIIBEJFVMIW-UHFFFAOYSA-N
MW279.22 g/mol
LogP2.09
Rot. Bonds

About CID 85357660

CID 85357660 (PubChem CID 85357660) has the molecular formula C13H27O3Ti and a molecular weight of 279.22 g/mol.

Molecular Properties

Compound NameCID 85357660
PubChem CID85357660
Molecular FormulaC13H27O3Ti
Molecular Weight279.22 g/mol
Exact Mass279.14
IUPAC Name—
SMILESCO.CO.CO.C[C]1C(C)=C(C)C(C)=C1C.[Ti]
InChIInChI=1S/C10H15.3CH4O.Ti/c1-6-7(2)9(4)10(5)8(6)3;3*1-2;/h1-5H3;3*2H,1H3;
InChIKeyPMQRIIBEJFVMIW-UHFFFAOYSA-N
XLogP2.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 85357660?
The IUPAC name of CID 85357660 (CID 85357660) is not available.
What is the SMILES notation for CID 85357660?
The canonical SMILES for CID 85357660 is CO.CO.CO.C[C]1C(C)=C(C)C(C)=C1C.[Ti].
What is the InChIKey of CID 85357660?
The InChIKey is PMQRIIBEJFVMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.3CH4O.Ti/c1-6-7(2)9(4)10(5)8(6)3;3*1-2;/h1-5H3;3*2H,1H3;.
What are the key properties of CID 85357660?
CID 85357660 has a molecular weight of 279.22 g/mol, XLogP of 2.09, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 85357660 is sourced from PubChem (CID 85357660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).