(2S,3R)-2-propan-2-yloctadecane-1,3-diol

C21H44O2 — CID 58641115

IUPAC(2S,3R)-2-propan-2-yloctadecane-1,3-diol
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)C(C)C
InChIInChI=1S/C21H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)20(18-22)19(2)3/h19-23H,4-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyNMBALLUPJXJUCG-NHCUHLMSSA-N
MW328.58 g/mol
LogP6.09
Rot. Bonds17

About (2S,3R)-2-propan-2-yloctadecane-1,3-diol

(2S,3R)-2-propan-2-yloctadecane-1,3-diol (PubChem CID 58641115) has the molecular formula C21H44O2 and a molecular weight of 328.58 g/mol. Its IUPAC name is (2S,3R)-2-propan-2-yloctadecane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-propan-2-yloctadecane-1,3-diol
PubChem CID58641115
Molecular FormulaC21H44O2
Molecular Weight328.58 g/mol
Exact Mass328.33
IUPAC Name(2S,3R)-2-propan-2-yloctadecane-1,3-diol
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)C(C)C
InChIInChI=1S/C21H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)20(18-22)19(2)3/h19-23H,4-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyNMBALLUPJXJUCG-NHCUHLMSSA-N
XLogP6.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 56.09
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-methyldodecane-1,3-diol
CID 14736951
(2S,3S)-decane-1,2,3-triol
CID 12619492
(2R,3R)-undecane-1,2,3-triol
CID 15641124
nonacosane-14,15-diol
CID 91509633
methane;2-methylnonadecan-3-ol;propan-2-ol
CID 160801493
2-methyldodecane-3,4-diol
CID 103456553
2,3-dimethylundecan-4-ol
CID 115783082
(2R,3S)-dodecane-2,3-diol
CID 163394646
2-methyl-3-propan-2-yltetradecane
CID 154298453
(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-tert-butyloctadecane-1,3-diol
CID 137437929

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-propan-2-yloctadecane-1,3-diol?
The IUPAC name of (2S,3R)-2-propan-2-yloctadecane-1,3-diol (CID 58641115) is (2S,3R)-2-propan-2-yloctadecane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-propan-2-yloctadecane-1,3-diol?
The canonical SMILES for (2S,3R)-2-propan-2-yloctadecane-1,3-diol is CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)C(C)C.
What is the InChIKey of (2S,3R)-2-propan-2-yloctadecane-1,3-diol?
The InChIKey is NMBALLUPJXJUCG-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)20(18-22)19(2)3/h19-23H,4-18H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of (2S,3R)-2-propan-2-yloctadecane-1,3-diol?
(2S,3R)-2-propan-2-yloctadecane-1,3-diol has a molecular weight of 328.58 g/mol, XLogP of 6.09, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-propan-2-yloctadecane-1,3-diol is sourced from PubChem (CID 58641115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).