2-cyclohept-4-en-1-ylacetic acid

C9H14O2 — CID 12592088

IUPAC2-cyclohept-4-en-1-ylacetic acid
SMILESO=C(O)CC1CCC=CCC1
InChIInChI=1S/C9H14O2/c10-9(11)7-8-5-3-1-2-4-6-8/h1-2,8H,3-7H2,(H,10,11)
InChIKeyYSBLXDKXHWPHIX-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.21
Rot. Bonds2

About 2-cyclohept-4-en-1-ylacetic acid

2-cyclohept-4-en-1-ylacetic acid (PubChem CID 12592088) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-cyclohept-4-en-1-ylacetic acid.

Molecular Properties

Compound Name2-cyclohept-4-en-1-ylacetic acid
PubChem CID12592088
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-cyclohept-4-en-1-ylacetic acid
SMILESO=C(O)CC1CCC=CCC1
InChIInChI=1S/C9H14O2/c10-9(11)7-8-5-3-1-2-4-6-8/h1-2,8H,3-7H2,(H,10,11)
InChIKeyYSBLXDKXHWPHIX-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohept-4-en-1-ylacetic acid?
The IUPAC name of 2-cyclohept-4-en-1-ylacetic acid (CID 12592088) is 2-cyclohept-4-en-1-ylacetic acid.
What is the SMILES notation for 2-cyclohept-4-en-1-ylacetic acid?
The canonical SMILES for 2-cyclohept-4-en-1-ylacetic acid is O=C(O)CC1CCC=CCC1.
What is the InChIKey of 2-cyclohept-4-en-1-ylacetic acid?
The InChIKey is YSBLXDKXHWPHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c10-9(11)7-8-5-3-1-2-4-6-8/h1-2,8H,3-7H2,(H,10,11).
What are the key properties of 2-cyclohept-4-en-1-ylacetic acid?
2-cyclohept-4-en-1-ylacetic acid has a molecular weight of 154.21 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohept-4-en-1-ylacetic acid is sourced from PubChem (CID 12592088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).