methyl 2-acetylhept-6-enoate

C10H16O3 — CID 10487736

IUPACmethyl 2-acetylhept-6-enoate
SMILESC=CCCCC(C(C)=O)C(=O)OC
InChIInChI=1S/C10H16O3/c1-4-5-6-7-9(8(2)11)10(12)13-3/h4,9H,1,5-7H2,2-3H3
InChIKeySOWZJTHYGZXLQO-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds6

About methyl 2-acetylhept-6-enoate

methyl 2-acetylhept-6-enoate (PubChem CID 10487736) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 2-acetylhept-6-enoate.

Molecular Properties

Compound Namemethyl 2-acetylhept-6-enoate
PubChem CID10487736
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 2-acetylhept-6-enoate
SMILESC=CCCCC(C(C)=O)C(=O)OC
InChIInChI=1S/C10H16O3/c1-4-5-6-7-9(8(2)11)10(12)13-3/h4,9H,1,5-7H2,2-3H3
InChIKeySOWZJTHYGZXLQO-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylhept-6-enoate?
The IUPAC name of methyl 2-acetylhept-6-enoate (CID 10487736) is methyl 2-acetylhept-6-enoate.
What is the SMILES notation for methyl 2-acetylhept-6-enoate?
The canonical SMILES for methyl 2-acetylhept-6-enoate is C=CCCCC(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetylhept-6-enoate?
The InChIKey is SOWZJTHYGZXLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-5-6-7-9(8(2)11)10(12)13-3/h4,9H,1,5-7H2,2-3H3.
What are the key properties of methyl 2-acetylhept-6-enoate?
methyl 2-acetylhept-6-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylhept-6-enoate is sourced from PubChem (CID 10487736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).