2-tert-butyloctadecane-1,3-diol

C22H46O2 — CID 137437929

IUPAC2-tert-butyloctadecane-1,3-diol
SMILESCCCCCCCCCCCCCCCC(O)C(CO)C(C)(C)C
InChIInChI=1S/C22H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h20-21,23-24H,5-19H2,1-4H3
InChIKeyLHTJGLMLSNQMJC-UHFFFAOYSA-N
MW342.61 g/mol
LogP6.48
Rot. Bonds16

About 2-tert-butyloctadecane-1,3-diol

2-tert-butyloctadecane-1,3-diol (PubChem CID 137437929) has the molecular formula C22H46O2 and a molecular weight of 342.61 g/mol. Its IUPAC name is 2-tert-butyloctadecane-1,3-diol.

Molecular Properties

Compound Name2-tert-butyloctadecane-1,3-diol
PubChem CID137437929
Molecular FormulaC22H46O2
Molecular Weight342.61 g/mol
Exact Mass342.35
IUPAC Name2-tert-butyloctadecane-1,3-diol
SMILESCCCCCCCCCCCCCCCC(O)C(CO)C(C)(C)C
InChIInChI=1S/C22H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h20-21,23-24H,5-19H2,1-4H3
InChIKeyLHTJGLMLSNQMJC-UHFFFAOYSA-N
XLogP6.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 56.48
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

2,2-dimethylhexadecane-3,4-diol
CID 103457111
(2S,3S)-decane-1,2,3-triol
CID 12619492
(2R,3R)-undecane-1,2,3-triol
CID 15641124
nonacosane-14,15-diol
CID 91509633
(2S,3R)-2-propan-2-yloctadecane-1,3-diol
CID 58641115
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
2-methyldodecane-1,3-diol
CID 14736951
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
pentadecane-4,5-diol
CID 103454846

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyloctadecane-1,3-diol?
The IUPAC name of 2-tert-butyloctadecane-1,3-diol (CID 137437929) is 2-tert-butyloctadecane-1,3-diol.
What is the SMILES notation for 2-tert-butyloctadecane-1,3-diol?
The canonical SMILES for 2-tert-butyloctadecane-1,3-diol is CCCCCCCCCCCCCCCC(O)C(CO)C(C)(C)C.
What is the InChIKey of 2-tert-butyloctadecane-1,3-diol?
The InChIKey is LHTJGLMLSNQMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h20-21,23-24H,5-19H2,1-4H3.
What are the key properties of 2-tert-butyloctadecane-1,3-diol?
2-tert-butyloctadecane-1,3-diol has a molecular weight of 342.61 g/mol, XLogP of 6.48, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyloctadecane-1,3-diol is sourced from PubChem (CID 137437929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).