1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid

C17H18O3 — CID 72949024

IUPAC1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC/C=C\C(=C/C)C(=O)c1cccc(C2(C(=O)O)CC2)c1
InChIInChI=1S/C17H18O3/c1-3-6-12(4-2)15(18)13-7-5-8-14(11-13)17(9-10-17)16(19)20/h3-8,11H,9-10H2,1-2H3,(H,19,20)/b6-3-,12-4+
InChIKeyFLOUYTIZKYMDEW-OJCJLYEQSA-N
MW270.33 g/mol
LogP3.51
Rot. Bonds5

About 1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid

1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 72949024) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID72949024
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid
SMILESC/C=C\C(=C/C)C(=O)c1cccc(C2(C(=O)O)CC2)c1
InChIInChI=1S/C17H18O3/c1-3-6-12(4-2)15(18)13-7-5-8-14(11-13)17(9-10-17)16(19)20/h3-8,11H,9-10H2,1-2H3,(H,19,20)/b6-3-,12-4+
InChIKeyFLOUYTIZKYMDEW-OJCJLYEQSA-N
XLogP3.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid (CID 72949024) is 1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid is C/C=C\C(=C/C)C(=O)c1cccc(C2(C(=O)O)CC2)c1.
What is the InChIKey of 1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is FLOUYTIZKYMDEW-OJCJLYEQSA-N. The full InChI is InChI=1S/C17H18O3/c1-3-6-12(4-2)15(18)13-7-5-8-14(11-13)17(9-10-17)16(19)20/h3-8,11H,9-10H2,1-2H3,(H,19,20)/b6-3-,12-4+.
What are the key properties of 1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z,2E)-2-ethylidenepent-3-enoyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 72949024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).