(2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol

C20H42O2 — CID 135029927

IUPAC(2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol
SMILESCC(C)CCCCCCCCCCC[C@@H](C)[C@H](O)[C@H](C)CO
InChIInChI=1S/C20H42O2/c1-17(2)14-12-10-8-6-5-7-9-11-13-15-18(3)20(22)19(4)16-21/h17-22H,5-16H2,1-4H3/t18-,19-,20+/m1/s1
InChIKeyPNLMYOQNKZJCBC-AQNXPRMDSA-N
MW314.55 g/mol
LogP5.56
Rot. Bonds15

About (2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol

(2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol (PubChem CID 135029927) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is (2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol.

Molecular Properties

Compound Name(2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol
PubChem CID135029927
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Name(2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol
SMILESCC(C)CCCCCCCCCCC[C@@H](C)[C@H](O)[C@H](C)CO
InChIInChI=1S/C20H42O2/c1-17(2)14-12-10-8-6-5-7-9-11-13-15-18(3)20(22)19(4)16-21/h17-22H,5-16H2,1-4H3/t18-,19-,20+/m1/s1
InChIKeyPNLMYOQNKZJCBC-AQNXPRMDSA-N
XLogP5.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 55.56
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

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2,22-dimethyltricosane
CID 58100191
CID 6335748
CID 6335748
alumane;6-methylheptan-1-ol
CID 174615736
CID 172760633
CID 172760633
16-methylheptadecan-1-ol;titanium
CID 151630620
(2S,3R)-2,4-dimethylhexane-1,3-diol
CID 130918298
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577
17-methyloctadecane-1,11-diol
CID 91311361
(2S,3S)-2-amino-17-methyloctadecane-1,3-diol
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2,34-dimethylpentatriacontan-18-amine
CID 141007495

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol?
The IUPAC name of (2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol (CID 135029927) is (2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol.
What is the SMILES notation for (2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol?
The canonical SMILES for (2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol is CC(C)CCCCCCCCCCC[C@@H](C)[C@H](O)[C@H](C)CO.
What is the InChIKey of (2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol?
The InChIKey is PNLMYOQNKZJCBC-AQNXPRMDSA-N. The full InChI is InChI=1S/C20H42O2/c1-17(2)14-12-10-8-6-5-7-9-11-13-15-18(3)20(22)19(4)16-21/h17-22H,5-16H2,1-4H3/t18-,19-,20+/m1/s1.
What are the key properties of (2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol?
(2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol has a molecular weight of 314.55 g/mol, XLogP of 5.56, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2,4,16-trimethylheptadecane-1,3-diol is sourced from PubChem (CID 135029927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).