5-oxo-7-phenylhept-6-enoic acid

C13H14O3 — CID 72745047

IUPAC5-oxo-7-phenylhept-6-enoic acid
SMILESO=C(O)CCCC(=O)C=Cc1ccccc1
InChIInChI=1S/C13H14O3/c14-12(7-4-8-13(15)16)10-9-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,15,16)
InChIKeyDIASUNJAIMMROO-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.52
Rot. Bonds6

About 5-oxo-7-phenylhept-6-enoic acid

5-oxo-7-phenylhept-6-enoic acid (PubChem CID 72745047) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 5-oxo-7-phenylhept-6-enoic acid.

Molecular Properties

Compound Name5-oxo-7-phenylhept-6-enoic acid
PubChem CID72745047
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name5-oxo-7-phenylhept-6-enoic acid
SMILESO=C(O)CCCC(=O)C=Cc1ccccc1
InChIInChI=1S/C13H14O3/c14-12(7-4-8-13(15)16)10-9-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,15,16)
InChIKeyDIASUNJAIMMROO-UHFFFAOYSA-N
XLogP2.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.52
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
2-methylidene-6-oxo-8-phenyloct-7-enoic acid
CID 54019623
2,8-dioxo-10-phenyldec-9-enoic acid
CID 166068161
(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
trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
CID 169084035
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
(E)-2,4-dioxo-6-phenylhex-5-enal
CID 144721272
2,4-dioxo-6-phenylhex-5-enoic acid
CID 54380615
6-(3-hydroxyphenyl)-4-oxohex-5-enoic acid
CID 2797782
(E)-5-[4-[(E)-3-oxo-5-phenylpent-4-enyl]piperazin-1-yl]-1-phenylpent-1-en-3-one;hydrochloride
CID 6518597

Frequently Asked Questions

What is the IUPAC name of 5-oxo-7-phenylhept-6-enoic acid?
The IUPAC name of 5-oxo-7-phenylhept-6-enoic acid (CID 72745047) is 5-oxo-7-phenylhept-6-enoic acid.
What is the SMILES notation for 5-oxo-7-phenylhept-6-enoic acid?
The canonical SMILES for 5-oxo-7-phenylhept-6-enoic acid is O=C(O)CCCC(=O)C=Cc1ccccc1.
What is the InChIKey of 5-oxo-7-phenylhept-6-enoic acid?
The InChIKey is DIASUNJAIMMROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-12(7-4-8-13(15)16)10-9-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,15,16).
What are the key properties of 5-oxo-7-phenylhept-6-enoic acid?
5-oxo-7-phenylhept-6-enoic acid has a molecular weight of 218.25 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-7-phenylhept-6-enoic acid is sourced from PubChem (CID 72745047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).