(3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol

C16H30OS2 — CID 101215122

IUPAC(3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol
SMILESC=C[C@H](C(O)CCCCCCCC)C1SCCCS1
InChIInChI=1S/C16H30OS2/c1-3-5-6-7-8-9-11-15(17)14(4-2)16-18-12-10-13-19-16/h4,14-17H,2-3,5-13H2,1H3/t14-,15?/m1/s1
InChIKeyJFAAXLWIROLSJU-GICMACPYSA-N
MW302.55 g/mol
LogP5.10
Rot. Bonds10

About (3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol

(3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol (PubChem CID 101215122) has the molecular formula C16H30OS2 and a molecular weight of 302.55 g/mol. Its IUPAC name is (3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol.

Molecular Properties

Compound Name(3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol
PubChem CID101215122
Molecular FormulaC16H30OS2
Molecular Weight302.55 g/mol
Exact Mass302.17
IUPAC Name(3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol
SMILESC=C[C@H](C(O)CCCCCCCC)C1SCCCS1
InChIInChI=1S/C16H30OS2/c1-3-5-6-7-8-9-11-15(17)14(4-2)16-18-12-10-13-19-16/h4,14-17H,2-3,5-13H2,1H3/t14-,15?/m1/s1
InChIKeyJFAAXLWIROLSJU-GICMACPYSA-N
XLogP5.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3S,5R,6R)-tridec-1-ene-3,5,6-triol
CID 88872101
(3R)-dec-1-en-3-ol
CID 12619485
undec-1-en-3-ol
CID 3015762
heptadec-1-en-3-ol
CID 11858939
(3S,4R)-3-methylundec-1-en-4-ol
CID 10986975
2-[(2S)-2-methyloctyl]-1,3-dithiane
CID 11447987
nonacosane-14,15-diol
CID 91509633
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
CID 88872017
pentadecane-4,5-diol
CID 103454846
1-cyclohexyldodecane-1,2-diol
CID 103459050
ethenol;heptadecane
CID 158851930
(2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol
CID 127036661

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol?
The IUPAC name of (3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol (CID 101215122) is (3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol.
What is the SMILES notation for (3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol?
The canonical SMILES for (3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol is C=C[C@H](C(O)CCCCCCCC)C1SCCCS1.
What is the InChIKey of (3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol?
The InChIKey is JFAAXLWIROLSJU-GICMACPYSA-N. The full InChI is InChI=1S/C16H30OS2/c1-3-5-6-7-8-9-11-15(17)14(4-2)16-18-12-10-13-19-16/h4,14-17H,2-3,5-13H2,1H3/t14-,15?/m1/s1.
What are the key properties of (3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol?
(3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol has a molecular weight of 302.55 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-dithian-2-yl)dodec-1-en-4-ol is sourced from PubChem (CID 101215122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).