(2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol

C14H20O2 — CID 135045876

IUPAC(2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol
SMILESC[C@@H](/C=C/O[C@H](C)[C@@H](C)O)c1ccccc1
InChIInChI=1S/C14H20O2/c1-11(14-7-5-4-6-8-14)9-10-16-13(3)12(2)15/h4-13,15H,1-3H3/b10-9+/t11-,12+,13+/m0/s1
InChIKeyVMEPUEJQIASJLX-YKDLBUDCSA-N
MW220.31 g/mol
LogP3.09
Rot. Bonds5

About (2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol

(2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol (PubChem CID 135045876) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol
PubChem CID135045876
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol
SMILESC[C@@H](/C=C/O[C@H](C)[C@@H](C)O)c1ccccc1
InChIInChI=1S/C14H20O2/c1-11(14-7-5-4-6-8-14)9-10-16-13(3)12(2)15/h4-13,15H,1-3H3/b10-9+/t11-,12+,13+/m0/s1
InChIKeyVMEPUEJQIASJLX-YKDLBUDCSA-N
XLogP3.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-phenylbut-1-enyl acetate
CID 154165575
[(Z)-4-methoxybut-3-en-2-yl]benzene
CID 10558945
(Z)-4-phenylpent-2-en-1-ol
CID 10725679
[(Z)-pent-3-en-2-yl]benzene
CID 12697650
(E,5S)-5-phenylhex-3-en-1-ol
CID 162402402
(E)-3-phenylbut-1-en-1-amine
CID 22024726
dimethyl 2-[(E)-4-phenylpent-2-enyl]propanedioate
CID 122378801
ethyl 5-phenylhex-3-enoate
CID 71407022
[(E)-5,5-di(propan-2-yloxy)pent-3-en-2-yl]benzene
CID 21423450
5-chloropent-3-en-2-ylbenzene
CID 71345200
(E)-N,N-diethyl-4-phenylpent-2-enamide
CID 12032852
4-phenylpent-2-enylbenzene
CID 72731182

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol?
The IUPAC name of (2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol (CID 135045876) is (2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol?
The canonical SMILES for (2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol is C[C@@H](/C=C/O[C@H](C)[C@@H](C)O)c1ccccc1.
What is the InChIKey of (2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol?
The InChIKey is VMEPUEJQIASJLX-YKDLBUDCSA-N. The full InChI is InChI=1S/C14H20O2/c1-11(14-7-5-4-6-8-14)9-10-16-13(3)12(2)15/h4-13,15H,1-3H3/b10-9+/t11-,12+,13+/m0/s1.
What are the key properties of (2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol?
(2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol has a molecular weight of 220.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(E,3S)-3-phenylbut-1-enoxy]butan-2-ol is sourced from PubChem (CID 135045876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).