(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid

C15H16O3 — CID 67316787

IUPAC(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
SMILESCC(=CCCC(=O)/C=C/c1ccccc1)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/h2-4,6-8,10-11H,5,9H2,1H3,(H,17,18)/b11-10+,12-6?
InChIKeyRLEHFYZIRUDEKD-WFZACNRWSA-N
MW244.29 g/mol
LogP3.08
Rot. Bonds6

About (7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid

(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid (PubChem CID 67316787) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid.

Molecular Properties

Compound Name(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
PubChem CID67316787
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
SMILESCC(=CCCC(=O)/C=C/c1ccccc1)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/h2-4,6-8,10-11H,5,9H2,1H3,(H,17,18)/b11-10+,12-6?
InChIKeyRLEHFYZIRUDEKD-WFZACNRWSA-N
XLogP3.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 69493754
(7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid
CID 173175041
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid
CID 87734000
(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
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 67448795
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559

Frequently Asked Questions

What is the IUPAC name of (7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid?
The IUPAC name of (7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid (CID 67316787) is (7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid.
What is the SMILES notation for (7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid?
The canonical SMILES for (7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid is CC(=CCCC(=O)/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid?
The InChIKey is RLEHFYZIRUDEKD-WFZACNRWSA-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/h2-4,6-8,10-11H,5,9H2,1H3,(H,17,18)/b11-10+,12-6?.
What are the key properties of (7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid?
(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid has a molecular weight of 244.29 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid is sourced from PubChem (CID 67316787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).