(E,4R)-4-methyl-1-phenylnon-2-en-1-one

C16H22O — CID 102273779

IUPAC(E,4R)-4-methyl-1-phenylnon-2-en-1-one
SMILESCCCCC[C@@H](C)/C=C/C(=O)c1ccccc1
InChIInChI=1S/C16H22O/c1-3-4-6-9-14(2)12-13-16(17)15-10-7-5-8-11-15/h5,7-8,10-14H,3-4,6,9H2,1-2H3/b13-12+/t14-/m1/s1
InChIKeyLXZGDFKGLQJQIQ-XTZCOPOCSA-N
MW230.35 g/mol
LogP4.64
Rot. Bonds7

About (E,4R)-4-methyl-1-phenylnon-2-en-1-one

(E,4R)-4-methyl-1-phenylnon-2-en-1-one (PubChem CID 102273779) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (E,4R)-4-methyl-1-phenylnon-2-en-1-one.

Molecular Properties

Compound Name(E,4R)-4-methyl-1-phenylnon-2-en-1-one
PubChem CID102273779
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(E,4R)-4-methyl-1-phenylnon-2-en-1-one
SMILESCCCCC[C@@H](C)/C=C/C(=O)c1ccccc1
InChIInChI=1S/C16H22O/c1-3-4-6-9-14(2)12-13-16(17)15-10-7-5-8-11-15/h5,7-8,10-14H,3-4,6,9H2,1-2H3/b13-12+/t14-/m1/s1
InChIKeyLXZGDFKGLQJQIQ-XTZCOPOCSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-methyltetradec-2-enoic acid
CID 173352049
[(3R)-3-methyl-1-phenyldec-1-enyl]benzene
CID 101447550
2-pentyl-1-phenylheptan-1-one
CID 67882345
(E)-1-phenyldec-2-en-4-yn-1-one
CID 45112533
3-[4-(1-hydroxyoctoxy)phenyl]-1-phenylprop-2-en-1-one
CID 151136229
benzoic acid;decan-5-ol
CID 71345643
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
dimethyl 2-[(E)-3-oxo-3-phenylprop-1-enyl]propanedioate
CID 102177491
methyl (E,4R)-4-methyldec-2-enoate
CID 24746221
(Z)-1-phenylpent-2-en-1-one
CID 91998885
[(E)-3-methylhept-1-enyl]benzene
CID 12949923
hexane;1-phenylethanone
CID 160797049

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-methyl-1-phenylnon-2-en-1-one?
The IUPAC name of (E,4R)-4-methyl-1-phenylnon-2-en-1-one (CID 102273779) is (E,4R)-4-methyl-1-phenylnon-2-en-1-one.
What is the SMILES notation for (E,4R)-4-methyl-1-phenylnon-2-en-1-one?
The canonical SMILES for (E,4R)-4-methyl-1-phenylnon-2-en-1-one is CCCCC[C@@H](C)/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E,4R)-4-methyl-1-phenylnon-2-en-1-one?
The InChIKey is LXZGDFKGLQJQIQ-XTZCOPOCSA-N. The full InChI is InChI=1S/C16H22O/c1-3-4-6-9-14(2)12-13-16(17)15-10-7-5-8-11-15/h5,7-8,10-14H,3-4,6,9H2,1-2H3/b13-12+/t14-/m1/s1.
What are the key properties of (E,4R)-4-methyl-1-phenylnon-2-en-1-one?
(E,4R)-4-methyl-1-phenylnon-2-en-1-one has a molecular weight of 230.35 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-methyl-1-phenylnon-2-en-1-one is sourced from PubChem (CID 102273779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).