(E,1S,2R)-1-phenyloct-3-ene-1,2-diol

C14H20O2 — CID 101054881

IUPAC(E,1S,2R)-1-phenyloct-3-ene-1,2-diol
SMILESCCCC/C=C/[C@@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H20O2/c1-2-3-4-8-11-13(15)14(16)12-9-6-5-7-10-12/h5-11,13-16H,2-4H2,1H3/b11-8+/t13-,14+/m1/s1
InChIKeyRCFGYVYJJQFZCJ-GELOPOQCSA-N
MW220.31 g/mol
LogP2.83
Rot. Bonds6

About (E,1S,2R)-1-phenyloct-3-ene-1,2-diol

(E,1S,2R)-1-phenyloct-3-ene-1,2-diol (PubChem CID 101054881) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (E,1S,2R)-1-phenyloct-3-ene-1,2-diol.

Molecular Properties

Compound Name(E,1S,2R)-1-phenyloct-3-ene-1,2-diol
PubChem CID101054881
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(E,1S,2R)-1-phenyloct-3-ene-1,2-diol
SMILESCCCC/C=C/[C@@H](O)[C@@H](O)c1ccccc1
InChIInChI=1S/C14H20O2/c1-2-3-4-8-11-13(15)14(16)12-9-6-5-7-10-12/h5-11,13-16H,2-4H2,1H3/b11-8+/t13-,14+/m1/s1
InChIKeyRCFGYVYJJQFZCJ-GELOPOQCSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.83
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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Related Compounds

(E,1R,2S)-2-ethoxy-1-phenyloct-3-en-1-ol
CID 10586659
(E)-1-phenyloct-2-en-1-ol
CID 10822082
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
(Z,2R)-2-phenyloct-3-en-1-ol
CID 11106477
octadec-3-en-2-ylbenzene
CID 140717946
dodec-3-en-2-ylbenzene
CID 140717956
1-phenylpent-3-ene-1,2-diol
CID 72819461
(E,1S)-1-(2-bromophenyl)hept-2-en-1-ol
CID 11245410
(Z,2S,3R)-non-4-ene-2,3-diol
CID 11321105
benzhydryl (E)-2-methyloct-3-enoate
CID 70209962
(E,2R,3S)-2-benzyl-3-phenylnon-4-en-1-ol
CID 16725114
(E,2S,3S)-2-(benzhydrylideneamino)octadec-4-en-3-ol
CID 10366367

Frequently Asked Questions

What is the IUPAC name of (E,1S,2R)-1-phenyloct-3-ene-1,2-diol?
The IUPAC name of (E,1S,2R)-1-phenyloct-3-ene-1,2-diol (CID 101054881) is (E,1S,2R)-1-phenyloct-3-ene-1,2-diol.
What is the SMILES notation for (E,1S,2R)-1-phenyloct-3-ene-1,2-diol?
The canonical SMILES for (E,1S,2R)-1-phenyloct-3-ene-1,2-diol is CCCC/C=C/[C@@H](O)[C@@H](O)c1ccccc1.
What is the InChIKey of (E,1S,2R)-1-phenyloct-3-ene-1,2-diol?
The InChIKey is RCFGYVYJJQFZCJ-GELOPOQCSA-N. The full InChI is InChI=1S/C14H20O2/c1-2-3-4-8-11-13(15)14(16)12-9-6-5-7-10-12/h5-11,13-16H,2-4H2,1H3/b11-8+/t13-,14+/m1/s1.
What are the key properties of (E,1S,2R)-1-phenyloct-3-ene-1,2-diol?
(E,1S,2R)-1-phenyloct-3-ene-1,2-diol has a molecular weight of 220.31 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,2R)-1-phenyloct-3-ene-1,2-diol is sourced from PubChem (CID 101054881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).