3-methylheptane;oxotitanium

C8H18OTi — CID 174602327

IUPAC3-methylheptane;oxotitanium
SMILESCCCCC(C)CC.O=[Ti]
InChIInChI=1S/C8H18.O.Ti/c1-4-6-7-8(3)5-2;;/h8H,4-7H2,1-3H3;;
InChIKeyBRUBMTBZQJHXLI-UHFFFAOYSA-N
MW178.10 g/mol
LogP3.10
Rot. Bonds4

About 3-methylheptane;oxotitanium

3-methylheptane;oxotitanium (PubChem CID 174602327) has the molecular formula C8H18OTi and a molecular weight of 178.10 g/mol. Its IUPAC name is 3-methylheptane;oxotitanium.

Molecular Properties

Compound Name3-methylheptane;oxotitanium
PubChem CID174602327
Molecular FormulaC8H18OTi
Molecular Weight178.10 g/mol
Exact Mass178.08
IUPAC Name3-methylheptane;oxotitanium
SMILESCCCCC(C)CC.O=[Ti]
InChIInChI=1S/C8H18.O.Ti/c1-4-6-7-8(3)5-2;;/h8H,4-7H2,1-3H3;;
InChIKeyBRUBMTBZQJHXLI-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.10
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methylheptane;oxotitanium?
The IUPAC name of 3-methylheptane;oxotitanium (CID 174602327) is 3-methylheptane;oxotitanium.
What is the SMILES notation for 3-methylheptane;oxotitanium?
The canonical SMILES for 3-methylheptane;oxotitanium is CCCCC(C)CC.O=[Ti].
What is the InChIKey of 3-methylheptane;oxotitanium?
The InChIKey is BRUBMTBZQJHXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.O.Ti/c1-4-6-7-8(3)5-2;;/h8H,4-7H2,1-3H3;;.
What are the key properties of 3-methylheptane;oxotitanium?
3-methylheptane;oxotitanium has a molecular weight of 178.10 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptane;oxotitanium is sourced from PubChem (CID 174602327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).