(E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one

C14H18O2 — CID 10856957

IUPAC(E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
SMILESCCC(=O)[C@@H](C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C14H18O2/c1-3-13(15)11(2)14(16)10-9-12-7-5-4-6-8-12/h4-11,14,16H,3H2,1-2H3/b10-9+/t11-,14-/m1/s1
InChIKeyWIOSSNYVKJKDAT-YCNBAEJOSA-N
MW218.30 g/mol
LogP2.68
Rot. Bonds5

About (E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one

(E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one (PubChem CID 10856957) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one.

Molecular Properties

Compound Name(E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
PubChem CID10856957
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
SMILESCCC(=O)[C@@H](C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C14H18O2/c1-3-13(15)11(2)14(16)10-9-12-7-5-4-6-8-12/h4-11,14,16H,3H2,1-2H3/b10-9+/t11-,14-/m1/s1
InChIKeyWIOSSNYVKJKDAT-YCNBAEJOSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
5-Hydroxy-1-phenyldecan-3-one
CID 57397938
5-Hydroxy-1-phenyldodecan-3-one
CID 137432120
(4E,8E,10E,13E)-4,6,8,10,12-pentamethyl-14-phenyltetradeca-4,8,10,13-tetraene-3,7-diol
CID 46938549
(E)-4-hydroxy-6-phenylhex-5-en-2-one
CID 10965306
(E)-5-hydroxy-1-phenyloct-1-en-3-one
CID 23563813
(Z)-5-hydroxy-7-methyl-1-phenyloct-1-en-3-one
CID 44410061
(Z)-5-hydroxy-7-methyl-1-(4-methylphenyl)oct-1-en-3-one
CID 44410196
3-Hydroxy-2,2,4-trimethyl-5-phenylpent-4-enoic acid
CID 156010355
(E)-2-methyl-1-phenylpent-1-en-3-ol
CID 13465033
(E)-2,4-dimethyl-1-phenylpent-1-en-3-ol
CID 60052386
5-Hydroxy-1-phenyloctan-3-one
CID 156011409

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one?
The IUPAC name of (E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one (CID 10856957) is (E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one.
What is the SMILES notation for (E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one?
The canonical SMILES for (E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one is CCC(=O)[C@@H](C)[C@H](O)/C=C/c1ccccc1.
What is the InChIKey of (E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one?
The InChIKey is WIOSSNYVKJKDAT-YCNBAEJOSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-13(15)11(2)14(16)10-9-12-7-5-4-6-8-12/h4-11,14,16H,3H2,1-2H3/b10-9+/t11-,14-/m1/s1.
What are the key properties of (E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one?
(E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one is sourced from PubChem (CID 10856957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).