(Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid

C14H14O4 — CID 142091767

IUPAC(Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid
SMILESO=C/C(=C/Cc1ccccc1)C(=O)CCC(=O)O
InChIInChI=1S/C14H14O4/c15-10-12(13(16)8-9-14(17)18)7-6-11-4-2-1-3-5-11/h1-5,7,10H,6,8-9H2,(H,17,18)/b12-7-
InChIKeyKYPKBQGHWINHJX-GHXNOFRVSA-N
MW246.26 g/mol
LogP1.79
Rot. Bonds7

About (Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid

(Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid (PubChem CID 142091767) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid.

Molecular Properties

Compound Name(Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid
PubChem CID142091767
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid
SMILESO=C/C(=C/Cc1ccccc1)C(=O)CCC(=O)O
InChIInChI=1S/C14H14O4/c15-10-12(13(16)8-9-14(17)18)7-6-11-4-2-1-3-5-11/h1-5,7,10H,6,8-9H2,(H,17,18)/b12-7-
InChIKeyKYPKBQGHWINHJX-GHXNOFRVSA-N
XLogP1.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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sodium;hydrogen sulfite;2-phenylacetaldehyde
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4-(2-phenylethylidene)dec-5-enoic acid
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N,N-dimethylmethanamine;2-phenylacetaldehyde
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Frequently Asked Questions

What is the IUPAC name of (Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid?
The IUPAC name of (Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid (CID 142091767) is (Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid.
What is the SMILES notation for (Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid?
The canonical SMILES for (Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid is O=C/C(=C/Cc1ccccc1)C(=O)CCC(=O)O.
What is the InChIKey of (Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid?
The InChIKey is KYPKBQGHWINHJX-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H14O4/c15-10-12(13(16)8-9-14(17)18)7-6-11-4-2-1-3-5-11/h1-5,7,10H,6,8-9H2,(H,17,18)/b12-7-.
What are the key properties of (Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid?
(Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-formyl-4-oxo-7-phenylhept-5-enoic acid is sourced from PubChem (CID 142091767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).