2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid

C19H15ClO2 — CID 70517484

IUPAC2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid
SMILESCCC(C(=O)O)=C1c2ccccc2C=Cc2ccc(Cl)cc21
InChIInChI=1S/C19H15ClO2/c1-2-15(19(21)22)18-16-6-4-3-5-12(16)7-8-13-9-10-14(20)11-17(13)18/h3-11H,2H2,1H3,(H,21,22)
InChIKeyPBJOUFJVAMLTHD-UHFFFAOYSA-N
MW310.78 g/mol
LogP5.12
Rot. Bonds2

About 2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid

2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid (PubChem CID 70517484) has the molecular formula C19H15ClO2 and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid
PubChem CID70517484
Molecular FormulaC19H15ClO2
Molecular Weight310.78 g/mol
Exact Mass310.08
IUPAC Name2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid
SMILESCCC(C(=O)O)=C1c2ccccc2C=Cc2ccc(Cl)cc21
InChIInChI=1S/C19H15ClO2/c1-2-15(19(21)22)18-16-6-4-3-5-12(16)7-8-13-9-10-14(20)11-17(13)18/h3-11H,2H2,1H3,(H,21,22)
InChIKeyPBJOUFJVAMLTHD-UHFFFAOYSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.78
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid?
The IUPAC name of 2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid (CID 70517484) is 2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid.
What is the SMILES notation for 2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid?
The canonical SMILES for 2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid is CCC(C(=O)O)=C1c2ccccc2C=Cc2ccc(Cl)cc21.
What is the InChIKey of 2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid?
The InChIKey is PBJOUFJVAMLTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO2/c1-2-15(19(21)22)18-16-6-4-3-5-12(16)7-8-13-9-10-14(20)11-17(13)18/h3-11H,2H2,1H3,(H,21,22).
What are the key properties of 2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid?
2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid has a molecular weight of 310.78 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)butanoic acid is sourced from PubChem (CID 70517484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).