2-methylidene-6-oxo-8-phenyloct-7-enoic acid

C15H16O3 — CID 54019623

IUPAC2-methylidene-6-oxo-8-phenyloct-7-enoic acid
SMILESC=C(CCCC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H16O3/c1-12(15(17)18)6-5-9-14(16)11-10-13-7-3-2-4-8-13/h2-4,7-8,10-11H,1,5-6,9H2,(H,17,18)
InChIKeyKYAIYNQOQMDSBW-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.08
Rot. Bonds7

About 2-methylidene-6-oxo-8-phenyloct-7-enoic acid

2-methylidene-6-oxo-8-phenyloct-7-enoic acid (PubChem CID 54019623) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methylidene-6-oxo-8-phenyloct-7-enoic acid.

Molecular Properties

Compound Name2-methylidene-6-oxo-8-phenyloct-7-enoic acid
PubChem CID54019623
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name2-methylidene-6-oxo-8-phenyloct-7-enoic acid
SMILESC=C(CCCC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H16O3/c1-12(15(17)18)6-5-9-14(16)11-10-13-7-3-2-4-8-13/h2-4,7-8,10-11H,1,5-6,9H2,(H,17,18)
InChIKeyKYAIYNQOQMDSBW-UHFFFAOYSA-N
XLogP3.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.08
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-oxo-7-phenylhept-6-enoic acid
CID 15101995
5-oxo-7-phenylhept-6-enoic acid
CID 72745047
2,8-dioxo-10-phenyldec-9-enoic acid
CID 166068161
2-methylidene-4-(3-phenylprop-2-enoyloxy)butanoic acid
CID 57040443
(E)-9-amino-1-phenylnon-1-en-3-one
CID 140555712
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
2-methylideneheptanoic acid;prop-1-enylbenzene
CID 70583172
trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
CID 169084035
2-methylidenehexanoic acid;2-methylidene-5-phenylpent-4-enoic acid
CID 69286531
2-methylidene-4-oxo-6-phenylhex-5-enamide
CID 141273751
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6-oxo-8-phenyloct-7-enoic acid?
The IUPAC name of 2-methylidene-6-oxo-8-phenyloct-7-enoic acid (CID 54019623) is 2-methylidene-6-oxo-8-phenyloct-7-enoic acid.
What is the SMILES notation for 2-methylidene-6-oxo-8-phenyloct-7-enoic acid?
The canonical SMILES for 2-methylidene-6-oxo-8-phenyloct-7-enoic acid is C=C(CCCC(=O)C=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-methylidene-6-oxo-8-phenyloct-7-enoic acid?
The InChIKey is KYAIYNQOQMDSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-12(15(17)18)6-5-9-14(16)11-10-13-7-3-2-4-8-13/h2-4,7-8,10-11H,1,5-6,9H2,(H,17,18).
What are the key properties of 2-methylidene-6-oxo-8-phenyloct-7-enoic acid?
2-methylidene-6-oxo-8-phenyloct-7-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6-oxo-8-phenyloct-7-enoic acid is sourced from PubChem (CID 54019623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).