2-(1-phenylheptylidene)propanedioic acid

C16H20O4 — CID 90121852

IUPAC2-(1-phenylheptylidene)propanedioic acid
SMILESCCCCCCC(=C(C(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C16H20O4/c1-2-3-4-8-11-13(12-9-6-5-7-10-12)14(15(17)18)16(19)20/h5-7,9-10H,2-4,8,11H2,1H3,(H,17,18)(H,19,20)
InChIKeyAORZZKXAGISHNZ-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.58
Rot. Bonds8

About 2-(1-phenylheptylidene)propanedioic acid

2-(1-phenylheptylidene)propanedioic acid (PubChem CID 90121852) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(1-phenylheptylidene)propanedioic acid.

Molecular Properties

Compound Name2-(1-phenylheptylidene)propanedioic acid
PubChem CID90121852
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-(1-phenylheptylidene)propanedioic acid
SMILESCCCCCCC(=C(C(=O)O)C(=O)O)c1ccccc1
InChIInChI=1S/C16H20O4/c1-2-3-4-8-11-13(12-9-6-5-7-10-12)14(15(17)18)16(19)20/h5-7,9-10H,2-4,8,11H2,1H3,(H,17,18)(H,19,20)
InChIKeyAORZZKXAGISHNZ-UHFFFAOYSA-N
XLogP3.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
2-methoxy-3-phenylundec-2-enoic acid
CID 54315676
1-phenylheptadecan-1-one
CID 577626
10-phenyloctadec-9-en-9-amine
CID 140615449
1,1-difluorohept-1-en-2-ylbenzene
CID 10954812
(Z)-3-methyl-2-phenylundec-2-enoic acid
CID 152642360
2-benzhydrylidenedecanoic acid
CID 174668181
1-[4-(7-phenyldodec-6-en-6-yl)phenyl]prop-2-en-1-one
CID 54435609
2-[hydroxy(phenyl)methylidene]heptanoic acid
CID 70376341
benzoic acid;octan-2-one
CID 174815510
[(E)-4-fluorotetradec-3-en-3-yl]benzene
CID 102385844
hexane;1-phenylethanone
CID 160797049

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylheptylidene)propanedioic acid?
The IUPAC name of 2-(1-phenylheptylidene)propanedioic acid (CID 90121852) is 2-(1-phenylheptylidene)propanedioic acid.
What is the SMILES notation for 2-(1-phenylheptylidene)propanedioic acid?
The canonical SMILES for 2-(1-phenylheptylidene)propanedioic acid is CCCCCCC(=C(C(=O)O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-(1-phenylheptylidene)propanedioic acid?
The InChIKey is AORZZKXAGISHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-3-4-8-11-13(12-9-6-5-7-10-12)14(15(17)18)16(19)20/h5-7,9-10H,2-4,8,11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(1-phenylheptylidene)propanedioic acid?
2-(1-phenylheptylidene)propanedioic acid has a molecular weight of 276.33 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylheptylidene)propanedioic acid is sourced from PubChem (CID 90121852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).