2-methyl-2-octyltridecan-1-ol

C22H46O — CID 138517447

IUPAC2-methyl-2-octyltridecan-1-ol
SMILESCCCCCCCCCCCC(C)(CO)CCCCCCCC
InChIInChI=1S/C22H46O/c1-4-6-8-10-12-13-14-16-18-20-22(3,21-23)19-17-15-11-9-7-5-2/h23H,4-21H2,1-3H3
InChIKeyIIBRHFBKXYUXOY-UHFFFAOYSA-N
MW326.61 g/mol
LogP7.66
Rot. Bonds18

About 2-methyl-2-octyltridecan-1-ol

2-methyl-2-octyltridecan-1-ol (PubChem CID 138517447) has the molecular formula C22H46O and a molecular weight of 326.61 g/mol. Its IUPAC name is 2-methyl-2-octyltridecan-1-ol.

Molecular Properties

Compound Name2-methyl-2-octyltridecan-1-ol
PubChem CID138517447
Molecular FormulaC22H46O
Molecular Weight326.61 g/mol
Exact Mass326.35
IUPAC Name2-methyl-2-octyltridecan-1-ol
SMILESCCCCCCCCCCCC(C)(CO)CCCCCCCC
InChIInChI=1S/C22H46O/c1-4-6-8-10-12-13-14-16-18-20-22(3,21-23)19-17-15-11-9-7-5-2/h23H,4-21H2,1-3H3
InChIKeyIIBRHFBKXYUXOY-UHFFFAOYSA-N
XLogP7.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.61
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-2-methylhexadecan-1-ol
CID 138503707
2-methyl-2-pentylnonan-1-ol
CID 138503898
2-methyl-2-propyldecan-1-ol
CID 66025468
11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
6-methyl-6-pentylundecane-1,11-diol
CID 87660447
4-methyl-4-octyldodecan-1-ol
CID 87375187
2,11-diethyl-2,11-dimethyldodecane-1,12-diol
CID 3069683
2,9-diethyl-2,9-dimethyldecane-1,10-diol
CID 3069679
5-butyl-5-methylpentadecane
CID 174700907
2,2-dimethyldecan-1-ol
CID 520069
3-ethyl-3-methyldecane
CID 545661

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-octyltridecan-1-ol?
The IUPAC name of 2-methyl-2-octyltridecan-1-ol (CID 138517447) is 2-methyl-2-octyltridecan-1-ol.
What is the SMILES notation for 2-methyl-2-octyltridecan-1-ol?
The canonical SMILES for 2-methyl-2-octyltridecan-1-ol is CCCCCCCCCCCC(C)(CO)CCCCCCCC.
What is the InChIKey of 2-methyl-2-octyltridecan-1-ol?
The InChIKey is IIBRHFBKXYUXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O/c1-4-6-8-10-12-13-14-16-18-20-22(3,21-23)19-17-15-11-9-7-5-2/h23H,4-21H2,1-3H3.
What are the key properties of 2-methyl-2-octyltridecan-1-ol?
2-methyl-2-octyltridecan-1-ol has a molecular weight of 326.61 g/mol, XLogP of 7.66, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-octyltridecan-1-ol is sourced from PubChem (CID 138517447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).