4-butyloctanal;titanium

C12H24OTi — CID 175088006

IUPAC4-butyloctanal;titanium
SMILESCCCCC(CCC=O)CCCC.[Ti]
InChIInChI=1S/C12H24O.Ti/c1-3-5-8-12(9-6-4-2)10-7-11-13;/h11-12H,3-10H2,1-2H3;
InChIKeyMNUNDIBUONTWOA-UHFFFAOYSA-N
MW232.19 g/mol
LogP3.96
Rot. Bonds9

About 4-butyloctanal;titanium

4-butyloctanal;titanium (PubChem CID 175088006) has the molecular formula C12H24OTi and a molecular weight of 232.19 g/mol. Its IUPAC name is 4-butyloctanal;titanium.

Molecular Properties

Compound Name4-butyloctanal;titanium
PubChem CID175088006
Molecular FormulaC12H24OTi
Molecular Weight232.19 g/mol
Exact Mass232.13
IUPAC Name4-butyloctanal;titanium
SMILESCCCCC(CCC=O)CCCC.[Ti]
InChIInChI=1S/C12H24O.Ti/c1-3-5-8-12(9-6-4-2)10-7-11-13;/h11-12H,3-10H2,1-2H3;
InChIKeyMNUNDIBUONTWOA-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-propyldodecanal
CID 21439180
magnesium;hydride;5-propyloctanal
CID 173415253
7-(hydroxymethyl)undecanal
CID 123467970
3-propylheptanal
CID 12639871
5-ethylundecanal
CID 54527856
hexanal;titanium
CID 87066655
N-(4-butyldecyl)formamide
CID 166649158
9-amino-5-propylnonanal
CID 151747721
6-hydroxydecanal
CID 86178467
4-aminopentadecanal
CID 91108576
5,9-dibutyl-13-propylheptadecane
CID 58862392
13-butyldotriacontane
CID 91613083

Frequently Asked Questions

What is the IUPAC name of 4-butyloctanal;titanium?
The IUPAC name of 4-butyloctanal;titanium (CID 175088006) is 4-butyloctanal;titanium.
What is the SMILES notation for 4-butyloctanal;titanium?
The canonical SMILES for 4-butyloctanal;titanium is CCCCC(CCC=O)CCCC.[Ti].
What is the InChIKey of 4-butyloctanal;titanium?
The InChIKey is MNUNDIBUONTWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O.Ti/c1-3-5-8-12(9-6-4-2)10-7-11-13;/h11-12H,3-10H2,1-2H3;.
What are the key properties of 4-butyloctanal;titanium?
4-butyloctanal;titanium has a molecular weight of 232.19 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyloctanal;titanium is sourced from PubChem (CID 175088006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).