2-(4-propylcycloheptylidene)propanoic acid

C13H22O2 — CID 79729994

IUPAC2-(4-propylcycloheptylidene)propanoic acid
SMILESCCCC1CCCC(=C(C)C(=O)O)CC1
InChIInChI=1S/C13H22O2/c1-3-5-11-6-4-7-12(9-8-11)10(2)13(14)15/h11H,3-9H2,1-2H3,(H,14,15)
InChIKeySZNYPSAZCKCRTI-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.77
Rot. Bonds3

About 2-(4-propylcycloheptylidene)propanoic acid

2-(4-propylcycloheptylidene)propanoic acid (PubChem CID 79729994) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(4-propylcycloheptylidene)propanoic acid.

Molecular Properties

Compound Name2-(4-propylcycloheptylidene)propanoic acid
PubChem CID79729994
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(4-propylcycloheptylidene)propanoic acid
SMILESCCCC1CCCC(=C(C)C(=O)O)CC1
InChIInChI=1S/C13H22O2/c1-3-5-11-6-4-7-12(9-8-11)10(2)13(14)15/h11H,3-9H2,1-2H3,(H,14,15)
InChIKeySZNYPSAZCKCRTI-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propylcycloheptylidene)propanoic acid?
The IUPAC name of 2-(4-propylcycloheptylidene)propanoic acid (CID 79729994) is 2-(4-propylcycloheptylidene)propanoic acid.
What is the SMILES notation for 2-(4-propylcycloheptylidene)propanoic acid?
The canonical SMILES for 2-(4-propylcycloheptylidene)propanoic acid is CCCC1CCCC(=C(C)C(=O)O)CC1.
What is the InChIKey of 2-(4-propylcycloheptylidene)propanoic acid?
The InChIKey is SZNYPSAZCKCRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-5-11-6-4-7-12(9-8-11)10(2)13(14)15/h11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-propylcycloheptylidene)propanoic acid?
2-(4-propylcycloheptylidene)propanoic acid has a molecular weight of 210.32 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylcycloheptylidene)propanoic acid is sourced from PubChem (CID 79729994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).