(E)-2-methyl-1-phenylnon-1-en-3-one

C16H22O — CID 102243478

IUPAC(E)-2-methyl-1-phenylnon-1-en-3-one
SMILESCCCCCCC(=O)/C(C)=C/c1ccccc1
InChIInChI=1S/C16H22O/c1-3-4-5-9-12-16(17)14(2)13-15-10-7-6-8-11-15/h6-8,10-11,13H,3-5,9,12H2,1-2H3/b14-13+
InChIKeyRQAJOFQXWBDOBO-BUHFOSPRSA-N
MW230.35 g/mol
LogP4.63
Rot. Bonds7

About (E)-2-methyl-1-phenylnon-1-en-3-one

(E)-2-methyl-1-phenylnon-1-en-3-one (PubChem CID 102243478) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is (E)-2-methyl-1-phenylnon-1-en-3-one.

Molecular Properties

Compound Name(E)-2-methyl-1-phenylnon-1-en-3-one
PubChem CID102243478
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name(E)-2-methyl-1-phenylnon-1-en-3-one
SMILESCCCCCCC(=O)/C(C)=C/c1ccccc1
InChIInChI=1S/C16H22O/c1-3-4-5-9-12-16(17)14(2)13-15-10-7-6-8-11-15/h6-8,10-11,13H,3-5,9,12H2,1-2H3/b14-13+
InChIKeyRQAJOFQXWBDOBO-BUHFOSPRSA-N
XLogP4.63
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 ≤ 54.63
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

(2E)-2-benzylideneheptanoic acid
CID 14318164
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
(E)-1-phenyl-2-(phenylselanylmethyl)non-1-en-3-one
CID 177396673
2-benzylideneicosanamide
CID 167436455
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
hexyl 2-methyl-3-phenylprop-2-enoate
CID 174586254
ethyl 2-benzylidenedecanoate
CID 70212022
(2Z)-2-benzylidenehexanoate
CID 21157937
potassium (2E)-2-benzylideneoctan-1-one
CID 162387129
(2E)-2-benzylidenehexanoic acid
CID 5354388
bis(4-benzylidene-1-phenylheptadec-1-en-3-one);palladium
CID 87961389
tris(4-benzylidene-1-phenylheptadec-1-en-3-one);bis(palladium)
CID 173000326

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-phenylnon-1-en-3-one?
The IUPAC name of (E)-2-methyl-1-phenylnon-1-en-3-one (CID 102243478) is (E)-2-methyl-1-phenylnon-1-en-3-one.
What is the SMILES notation for (E)-2-methyl-1-phenylnon-1-en-3-one?
The canonical SMILES for (E)-2-methyl-1-phenylnon-1-en-3-one is CCCCCCC(=O)/C(C)=C/c1ccccc1.
What is the InChIKey of (E)-2-methyl-1-phenylnon-1-en-3-one?
The InChIKey is RQAJOFQXWBDOBO-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H22O/c1-3-4-5-9-12-16(17)14(2)13-15-10-7-6-8-11-15/h6-8,10-11,13H,3-5,9,12H2,1-2H3/b14-13+.
What are the key properties of (E)-2-methyl-1-phenylnon-1-en-3-one?
(E)-2-methyl-1-phenylnon-1-en-3-one has a molecular weight of 230.35 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-phenylnon-1-en-3-one is sourced from PubChem (CID 102243478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).