(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one

C14H18O2 — CID 100976642

IUPAC(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
SMILESCCCC[C@H](O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H18O2/c1-2-3-9-13(15)14(16)11-10-12-7-5-4-6-8-12/h4-8,10-11,13,15H,2-3,9H2,1H3/b11-10+/t13-/m0/s1
InChIKeyXDRLRDSPPYEERE-NHAQELONSA-N
MW218.30 g/mol
LogP2.82
Rot. Bonds6

About (E,4S)-4-hydroxy-1-phenyloct-1-en-3-one

(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one (PubChem CID 100976642) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E,4S)-4-hydroxy-1-phenyloct-1-en-3-one.

Molecular Properties

Compound Name(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
PubChem CID100976642
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
SMILESCCCC[C@H](O)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C14H18O2/c1-2-3-9-13(15)14(16)11-10-12-7-5-4-6-8-12/h4-8,10-11,13,15H,2-3,9H2,1H3/b11-10+/t13-/m0/s1
InChIKeyXDRLRDSPPYEERE-NHAQELONSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-hydroxy-1-phenylnon-1-en-3-one
CID 11264760
(E)-4-[(dimethylamino)methyl]-1-phenyloct-1-en-3-one;hydrochloride
CID 6515068
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
trimethyl-[2-[(E)-3-phenylprop-2-enoyl]heptyl]azanium iodide
CID 44655272
(E)-4-[(dimethylamino)methyl]-1-phenylnon-1-en-3-one;hydrochloride
CID 6440190
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
(E,4R)-4-hydroxy-5-(4-hydroxyphenyl)-1-phenylpent-1-en-3-one
CID 163942767
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
1-phenylundec-1-en-3-one
CID 3805572
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate
CID 69304635

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-hydroxy-1-phenyloct-1-en-3-one?
The IUPAC name of (E,4S)-4-hydroxy-1-phenyloct-1-en-3-one (CID 100976642) is (E,4S)-4-hydroxy-1-phenyloct-1-en-3-one.
What is the SMILES notation for (E,4S)-4-hydroxy-1-phenyloct-1-en-3-one?
The canonical SMILES for (E,4S)-4-hydroxy-1-phenyloct-1-en-3-one is CCCC[C@H](O)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E,4S)-4-hydroxy-1-phenyloct-1-en-3-one?
The InChIKey is XDRLRDSPPYEERE-NHAQELONSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-3-9-13(15)14(16)11-10-12-7-5-4-6-8-12/h4-8,10-11,13,15H,2-3,9H2,1H3/b11-10+/t13-/m0/s1.
What are the key properties of (E,4S)-4-hydroxy-1-phenyloct-1-en-3-one?
(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-hydroxy-1-phenyloct-1-en-3-one is sourced from PubChem (CID 100976642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).