4-hexyl-4-methylundecane-1,2-diol

C18H38O2 — CID 139372551

IUPAC4-hexyl-4-methylundecane-1,2-diol
SMILESCCCCCCCC(C)(CCCCCC)CC(O)CO
InChIInChI=1S/C18H38O2/c1-4-6-8-10-12-14-18(3,15-17(20)16-19)13-11-9-7-5-2/h17,19-20H,4-16H2,1-3H3
InChIKeySIXNQBKZXDHBSR-UHFFFAOYSA-N
MW286.50 g/mol
LogP5.07
Rot. Bonds14

About 4-hexyl-4-methylundecane-1,2-diol

4-hexyl-4-methylundecane-1,2-diol (PubChem CID 139372551) has the molecular formula C18H38O2 and a molecular weight of 286.50 g/mol. Its IUPAC name is 4-hexyl-4-methylundecane-1,2-diol.

Molecular Properties

Compound Name4-hexyl-4-methylundecane-1,2-diol
PubChem CID139372551
Molecular FormulaC18H38O2
Molecular Weight286.50 g/mol
Exact Mass286.29
IUPAC Name4-hexyl-4-methylundecane-1,2-diol
SMILESCCCCCCCC(C)(CCCCCC)CC(O)CO
InChIInChI=1S/C18H38O2/c1-4-6-8-10-12-14-18(3,15-17(20)16-19)13-11-9-7-5-2/h17,19-20H,4-16H2,1-3H3
InChIKeySIXNQBKZXDHBSR-UHFFFAOYSA-N
XLogP5.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-1-(dimethylamino)-4-methyldecan-2-ol
CID 139313322
17-methyl-17,19-di(tetradecyl)pentatriacontane
CID 91342880
2-methyl-2-octyltridecan-1-ol
CID 138517447
2-dodecyl-2-methylhexadecan-1-ol
CID 138503707
2-methyl-2-pentylnonan-1-ol
CID 138503898
11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
2,4-dibutyl-4-methyloctan-1-ol
CID 141037417
3-(7-methyltridecan-7-ylamino)propane-1,2-diol
CID 130426560
6-methyl-6-pentylundecane-1,11-diol
CID 87660447
4-methyl-4-octyldodecan-1-ol
CID 87375187
calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride
CID 174968730

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-4-methylundecane-1,2-diol?
The IUPAC name of 4-hexyl-4-methylundecane-1,2-diol (CID 139372551) is 4-hexyl-4-methylundecane-1,2-diol.
What is the SMILES notation for 4-hexyl-4-methylundecane-1,2-diol?
The canonical SMILES for 4-hexyl-4-methylundecane-1,2-diol is CCCCCCCC(C)(CCCCCC)CC(O)CO.
What is the InChIKey of 4-hexyl-4-methylundecane-1,2-diol?
The InChIKey is SIXNQBKZXDHBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2/c1-4-6-8-10-12-14-18(3,15-17(20)16-19)13-11-9-7-5-2/h17,19-20H,4-16H2,1-3H3.
What are the key properties of 4-hexyl-4-methylundecane-1,2-diol?
4-hexyl-4-methylundecane-1,2-diol has a molecular weight of 286.50 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-4-methylundecane-1,2-diol is sourced from PubChem (CID 139372551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).