(2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol

C17H34O2 — CID 13072664

IUPAC(2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol
SMILESC=CC[C@H](CCCCCCCC)O[C@H](C)C[C@@H](C)O
InChIInChI=1S/C17H34O2/c1-5-7-8-9-10-11-13-17(12-6-2)19-16(4)14-15(3)18/h6,15-18H,2,5,7-14H2,1,3-4H3/t15-,16-,17-/m1/s1
InChIKeyNGPZKMRTKHXLTL-BRWVUGGUSA-N
MW270.46 g/mol
LogP4.86
Rot. Bonds13

About (2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol

(2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol (PubChem CID 13072664) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is (2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol.

Molecular Properties

Compound Name(2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol
PubChem CID13072664
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name(2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol
SMILESC=CC[C@H](CCCCCCCC)O[C@H](C)C[C@@H](C)O
InChIInChI=1S/C17H34O2/c1-5-7-8-9-10-11-13-17(12-6-2)19-16(4)14-15(3)18/h6,15-18H,2,5,7-14H2,1,3-4H3/t15-,16-,17-/m1/s1
InChIKeyNGPZKMRTKHXLTL-BRWVUGGUSA-N
XLogP4.86
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 5354389
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CID 44360582
2-[((Z)-Octadeca-9,12-dienyl)oxy]-propane-1,3-diol
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CID 165362603

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol?
The IUPAC name of (2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol (CID 13072664) is (2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol.
What is the SMILES notation for (2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol?
The canonical SMILES for (2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol is C=CC[C@H](CCCCCCCC)O[C@H](C)C[C@@H](C)O.
What is the InChIKey of (2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol?
The InChIKey is NGPZKMRTKHXLTL-BRWVUGGUSA-N. The full InChI is InChI=1S/C17H34O2/c1-5-7-8-9-10-11-13-17(12-6-2)19-16(4)14-15(3)18/h6,15-18H,2,5,7-14H2,1,3-4H3/t15-,16-,17-/m1/s1.
What are the key properties of (2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol?
(2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol has a molecular weight of 270.46 g/mol, XLogP of 4.86, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[(4S)-dodec-1-en-4-yl]oxypentan-2-ol is sourced from PubChem (CID 13072664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).