methyl 2-hept-6-enoxyacetate

C10H18O3 — CID 11446767

IUPACmethyl 2-hept-6-enoxyacetate
SMILESC=CCCCCCOCC(=O)OC
InChIInChI=1S/C10H18O3/c1-3-4-5-6-7-8-13-9-10(11)12-2/h3H,1,4-9H2,2H3
InChIKeyKAUBWLTVFBSVAX-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.92
Rot. Bonds8

About methyl 2-hept-6-enoxyacetate

methyl 2-hept-6-enoxyacetate (PubChem CID 11446767) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 2-hept-6-enoxyacetate.

Molecular Properties

Compound Namemethyl 2-hept-6-enoxyacetate
PubChem CID11446767
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl 2-hept-6-enoxyacetate
SMILESC=CCCCCCOCC(=O)OC
InChIInChI=1S/C10H18O3/c1-3-4-5-6-7-8-13-9-10(11)12-2/h3H,1,4-9H2,2H3
InChIKeyKAUBWLTVFBSVAX-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-hept-6-enoxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-hept-6-enoxyacetate?
The IUPAC name of methyl 2-hept-6-enoxyacetate (CID 11446767) is methyl 2-hept-6-enoxyacetate.
What is the SMILES notation for methyl 2-hept-6-enoxyacetate?
The canonical SMILES for methyl 2-hept-6-enoxyacetate is C=CCCCCCOCC(=O)OC.
What is the InChIKey of methyl 2-hept-6-enoxyacetate?
The InChIKey is KAUBWLTVFBSVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-4-5-6-7-8-13-9-10(11)12-2/h3H,1,4-9H2,2H3.
What are the key properties of methyl 2-hept-6-enoxyacetate?
methyl 2-hept-6-enoxyacetate has a molecular weight of 186.25 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hept-6-enoxyacetate is sourced from PubChem (CID 11446767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).