methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate

C15H24O3 — CID 54351425

IUPACmethyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate
SMILESC=C(C)CCCC(=C)CCC(C(C)=O)C(=O)OC
InChIInChI=1S/C15H24O3/c1-11(2)7-6-8-12(3)9-10-14(13(4)16)15(17)18-5/h14H,1,3,6-10H2,2,4-5H3
InChIKeyXBRJTADPADEHGB-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.45
Rot. Bonds9

About methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate

methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate (PubChem CID 54351425) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate.

Molecular Properties

Compound Namemethyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate
PubChem CID54351425
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate
SMILESC=C(C)CCCC(=C)CCC(C(C)=O)C(=O)OC
InChIInChI=1S/C15H24O3/c1-11(2)7-6-8-12(3)9-10-14(13(4)16)15(17)18-5/h14H,1,3,6-10H2,2,4-5H3
InChIKeyXBRJTADPADEHGB-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.45
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 2-acetyl-9-methyl-5-methylidenedec-9-enoate?
The IUPAC name of methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate (CID 54351425) is methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate.
What is the SMILES notation for methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate?
The canonical SMILES for methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate is C=C(C)CCCC(=C)CCC(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate?
The InChIKey is XBRJTADPADEHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(2)7-6-8-12(3)9-10-14(13(4)16)15(17)18-5/h14H,1,3,6-10H2,2,4-5H3.
What are the key properties of methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate?
methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate has a molecular weight of 252.35 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-9-methyl-5-methylidenedec-9-enoate is sourced from PubChem (CID 54351425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).