4-methyl-4-octyldodecan-1-ol

C21H44O — CID 87375187

IUPAC4-methyl-4-octyldodecan-1-ol
SMILESCCCCCCCCC(C)(CCCO)CCCCCCCC
InChIInChI=1S/C21H44O/c1-4-6-8-10-12-14-17-21(3,19-16-20-22)18-15-13-11-9-7-5-2/h22H,4-20H2,1-3H3
InChIKeySDLYRJYENGJVAW-UHFFFAOYSA-N
MW312.58 g/mol
LogP7.27
Rot. Bonds17

About 4-methyl-4-octyldodecan-1-ol

4-methyl-4-octyldodecan-1-ol (PubChem CID 87375187) has the molecular formula C21H44O and a molecular weight of 312.58 g/mol. Its IUPAC name is 4-methyl-4-octyldodecan-1-ol.

Molecular Properties

Compound Name4-methyl-4-octyldodecan-1-ol
PubChem CID87375187
Molecular FormulaC21H44O
Molecular Weight312.58 g/mol
Exact Mass312.34
IUPAC Name4-methyl-4-octyldodecan-1-ol
SMILESCCCCCCCCC(C)(CCCO)CCCCCCCC
InChIInChI=1S/C21H44O/c1-4-6-8-10-12-14-17-21(3,19-16-20-22)18-15-13-11-9-7-5-2/h22H,4-20H2,1-3H3
InChIKeySDLYRJYENGJVAW-UHFFFAOYSA-N
XLogP7.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.58
LogP ≤ 57.27
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

6-methyl-6-pentylundecane-1,11-diol
CID 87660447
11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
7,7-dimethyldocosan-1-ol
CID 150860437
5-butyl-5-methylpentadecane
CID 174700907
2-methyl-2-pentylnonan-1-ol
CID 138503898
2-methyl-2-octyltridecan-1-ol
CID 138517447
2-dodecyl-2-methylhexadecan-1-ol
CID 138503707
decan-1-ol;8,8-dimethylundecan-1-ol
CID 162145912
calcium;dodecan-1-ol;hydride
CID 173099575
calcium;hydride;undecan-1-ol
CID 174734394
hexan-1-ol;nonane
CID 175106830

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-octyldodecan-1-ol?
The IUPAC name of 4-methyl-4-octyldodecan-1-ol (CID 87375187) is 4-methyl-4-octyldodecan-1-ol.
What is the SMILES notation for 4-methyl-4-octyldodecan-1-ol?
The canonical SMILES for 4-methyl-4-octyldodecan-1-ol is CCCCCCCCC(C)(CCCO)CCCCCCCC.
What is the InChIKey of 4-methyl-4-octyldodecan-1-ol?
The InChIKey is SDLYRJYENGJVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O/c1-4-6-8-10-12-14-17-21(3,19-16-20-22)18-15-13-11-9-7-5-2/h22H,4-20H2,1-3H3.
What are the key properties of 4-methyl-4-octyldodecan-1-ol?
4-methyl-4-octyldodecan-1-ol has a molecular weight of 312.58 g/mol, XLogP of 7.27, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-octyldodecan-1-ol is sourced from PubChem (CID 87375187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).