2-hept-6-enoxyacetic acid

C9H16O3 — CID 10419629

IUPAC2-hept-6-enoxyacetic acid
SMILESC=CCCCCCOCC(=O)O
InChIInChI=1S/C9H16O3/c1-2-3-4-5-6-7-12-8-9(10)11/h2H,1,3-8H2,(H,10,11)
InChIKeyNJGDVDHCNMUZNN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.83
Rot. Bonds8

About 2-hept-6-enoxyacetic acid

2-hept-6-enoxyacetic acid (PubChem CID 10419629) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-hept-6-enoxyacetic acid.

Molecular Properties

Compound Name2-hept-6-enoxyacetic acid
PubChem CID10419629
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-hept-6-enoxyacetic acid
SMILESC=CCCCCCOCC(=O)O
InChIInChI=1S/C9H16O3/c1-2-3-4-5-6-7-12-8-9(10)11/h2H,1,3-8H2,(H,10,11)
InChIKeyNJGDVDHCNMUZNN-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hept-6-enoxyacetic acid?
The IUPAC name of 2-hept-6-enoxyacetic acid (CID 10419629) is 2-hept-6-enoxyacetic acid.
What is the SMILES notation for 2-hept-6-enoxyacetic acid?
The canonical SMILES for 2-hept-6-enoxyacetic acid is C=CCCCCCOCC(=O)O.
What is the InChIKey of 2-hept-6-enoxyacetic acid?
The InChIKey is NJGDVDHCNMUZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-3-4-5-6-7-12-8-9(10)11/h2H,1,3-8H2,(H,10,11).
What are the key properties of 2-hept-6-enoxyacetic acid?
2-hept-6-enoxyacetic acid has a molecular weight of 172.22 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-6-enoxyacetic acid is sourced from PubChem (CID 10419629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).