(E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one

C15H18O2 — CID 101059452

IUPAC(E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one
SMILESC=C(C(=O)CC)C(/C=C/c1ccccc1)OC
InChIInChI=1S/C15H18O2/c1-4-14(16)12(2)15(17-3)11-10-13-8-6-5-7-9-13/h5-11,15H,2,4H2,1,3H3/b11-10+
InChIKeyTZPUBQOYMZMTNK-ZHACJKMWSA-N
MW230.31 g/mol
LogP3.25
Rot. Bonds6

About (E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one

(E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one (PubChem CID 101059452) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one.

Molecular Properties

Compound Name(E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one
PubChem CID101059452
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one
SMILESC=C(C(=O)CC)C(/C=C/c1ccccc1)OC
InChIInChI=1S/C15H18O2/c1-4-14(16)12(2)15(17-3)11-10-13-8-6-5-7-9-13/h5-11,15H,2,4H2,1,3H3/b11-10+
InChIKeyTZPUBQOYMZMTNK-ZHACJKMWSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
(E,4S)-4-(4-methoxyphenoxy)-3-methylidene-6-phenylhex-5-en-2-one
CID 101436080
2-phenylethenyl 2-oxobutanoate
CID 68843055
methyl 3-hydroxy-2-methylidene-5-phenylpent-4-enoate
CID 71340290
2-phenylethenyl propanoate
CID 15502186
(E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
CID 12031058
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
ethyl (E)-4-hydroxy-2-methylidene-6-phenylhex-5-enoate
CID 10752945
3-methoxypent-1-enylbenzene
CID 71364960
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932
methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate
CID 101199751
(2-hydroxy-4-phenylbut-3-enyl) 2-methylprop-2-enoate
CID 54174138

Frequently Asked Questions

What is the IUPAC name of (E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one?
The IUPAC name of (E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one (CID 101059452) is (E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one.
What is the SMILES notation for (E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one?
The canonical SMILES for (E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one is C=C(C(=O)CC)C(/C=C/c1ccccc1)OC.
What is the InChIKey of (E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one?
The InChIKey is TZPUBQOYMZMTNK-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H18O2/c1-4-14(16)12(2)15(17-3)11-10-13-8-6-5-7-9-13/h5-11,15H,2,4H2,1,3H3/b11-10+.
What are the key properties of (E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one?
(E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one has a molecular weight of 230.31 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methoxy-4-methylidene-7-phenylhept-6-en-3-one is sourced from PubChem (CID 101059452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).