methyl 3,7-dimethyl-4-oxooct-7-enoate

C11H18O3 — CID 19956635

IUPACmethyl 3,7-dimethyl-4-oxooct-7-enoate
SMILESC=C(C)CCC(=O)C(C)CC(=O)OC
InChIInChI=1S/C11H18O3/c1-8(2)5-6-10(12)9(3)7-11(13)14-4/h9H,1,5-7H2,2-4H3
InChIKeyUVJCNYOXRJTPSR-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds6

About methyl 3,7-dimethyl-4-oxooct-7-enoate

methyl 3,7-dimethyl-4-oxooct-7-enoate (PubChem CID 19956635) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 3,7-dimethyl-4-oxooct-7-enoate.

Molecular Properties

Compound Namemethyl 3,7-dimethyl-4-oxooct-7-enoate
PubChem CID19956635
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 3,7-dimethyl-4-oxooct-7-enoate
SMILESC=C(C)CCC(=O)C(C)CC(=O)OC
InChIInChI=1S/C11H18O3/c1-8(2)5-6-10(12)9(3)7-11(13)14-4/h9H,1,5-7H2,2-4H3
InChIKeyUVJCNYOXRJTPSR-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3,7-dimethyl-4-oxooct-7-enoate?
The IUPAC name of methyl 3,7-dimethyl-4-oxooct-7-enoate (CID 19956635) is methyl 3,7-dimethyl-4-oxooct-7-enoate.
What is the SMILES notation for methyl 3,7-dimethyl-4-oxooct-7-enoate?
The canonical SMILES for methyl 3,7-dimethyl-4-oxooct-7-enoate is C=C(C)CCC(=O)C(C)CC(=O)OC.
What is the InChIKey of methyl 3,7-dimethyl-4-oxooct-7-enoate?
The InChIKey is UVJCNYOXRJTPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)5-6-10(12)9(3)7-11(13)14-4/h9H,1,5-7H2,2-4H3.
What are the key properties of methyl 3,7-dimethyl-4-oxooct-7-enoate?
methyl 3,7-dimethyl-4-oxooct-7-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,7-dimethyl-4-oxooct-7-enoate is sourced from PubChem (CID 19956635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).