methyl 7-methyl-3-oxooct-7-enoate

C10H16O3 — CID 13346608

IUPACmethyl 7-methyl-3-oxooct-7-enoate
SMILESC=C(C)CCCC(=O)CC(=O)OC
InChIInChI=1S/C10H16O3/c1-8(2)5-4-6-9(11)7-10(12)13-3/h1,4-7H2,2-3H3
InChIKeyKPJBPSFQKXOUSJ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds6

About methyl 7-methyl-3-oxooct-7-enoate

methyl 7-methyl-3-oxooct-7-enoate (PubChem CID 13346608) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 7-methyl-3-oxooct-7-enoate.

Molecular Properties

Compound Namemethyl 7-methyl-3-oxooct-7-enoate
PubChem CID13346608
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 7-methyl-3-oxooct-7-enoate
SMILESC=C(C)CCCC(=O)CC(=O)OC
InChIInChI=1S/C10H16O3/c1-8(2)5-4-6-9(11)7-10(12)13-3/h1,4-7H2,2-3H3
InChIKeyKPJBPSFQKXOUSJ-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 7-methyl-3-oxooct-7-enoate?
The IUPAC name of methyl 7-methyl-3-oxooct-7-enoate (CID 13346608) is methyl 7-methyl-3-oxooct-7-enoate.
What is the SMILES notation for methyl 7-methyl-3-oxooct-7-enoate?
The canonical SMILES for methyl 7-methyl-3-oxooct-7-enoate is C=C(C)CCCC(=O)CC(=O)OC.
What is the InChIKey of methyl 7-methyl-3-oxooct-7-enoate?
The InChIKey is KPJBPSFQKXOUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(2)5-4-6-9(11)7-10(12)13-3/h1,4-7H2,2-3H3.
What are the key properties of methyl 7-methyl-3-oxooct-7-enoate?
methyl 7-methyl-3-oxooct-7-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-3-oxooct-7-enoate is sourced from PubChem (CID 13346608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).