(3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol

C20H32O2 — CID 12022251

IUPAC(3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol
SMILESC=C[C@](O)(CCc1ccccc1)[C@@H](O)CCCCCCCC
InChIInChI=1S/C20H32O2/c1-3-5-6-7-8-12-15-19(21)20(22,4-2)17-16-18-13-10-9-11-14-18/h4,9-11,13-14,19,21-22H,2-3,5-8,12,15-17H2,1H3/t19-,20-/m0/s1
InChIKeyXIAKDQMLPNIGRW-PMACEKPBSA-N
MW304.47 g/mol
LogP4.65
Rot. Bonds12

About (3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol

(3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol (PubChem CID 12022251) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol
PubChem CID12022251
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol
SMILESC=C[C@](O)(CCc1ccccc1)[C@@H](O)CCCCCCCC
InChIInChI=1S/C20H32O2/c1-3-5-6-7-8-12-15-19(21)20(22,4-2)17-16-18-13-10-9-11-14-18/h4,9-11,13-14,19,21-22H,2-3,5-8,12,15-17H2,1H3/t19-,20-/m0/s1
InChIKeyXIAKDQMLPNIGRW-PMACEKPBSA-N
XLogP4.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol?
The IUPAC name of (3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol (CID 12022251) is (3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol.
What is the SMILES notation for (3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol?
The canonical SMILES for (3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol is C=C[C@](O)(CCc1ccccc1)[C@@H](O)CCCCCCCC.
What is the InChIKey of (3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol?
The InChIKey is XIAKDQMLPNIGRW-PMACEKPBSA-N. The full InChI is InChI=1S/C20H32O2/c1-3-5-6-7-8-12-15-19(21)20(22,4-2)17-16-18-13-10-9-11-14-18/h4,9-11,13-14,19,21-22H,2-3,5-8,12,15-17H2,1H3/t19-,20-/m0/s1.
What are the key properties of (3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol?
(3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol has a molecular weight of 304.47 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(2-phenylethyl)dodec-1-ene-3,4-diol is sourced from PubChem (CID 12022251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).