1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate

C12H20O4 — CID 22094221

IUPAC1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate
SMILESC=C(CCC(C)C(=O)OC)C(=O)OCCC
InChIInChI=1S/C12H20O4/c1-5-8-16-12(14)10(3)7-6-9(2)11(13)15-4/h9H,3,5-8H2,1-2,4H3
InChIKeyNVMXEICSRXEYOU-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.09
Rot. Bonds7

About 1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate

1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate (PubChem CID 22094221) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate.

Molecular Properties

Compound Name1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate
PubChem CID22094221
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate
SMILESC=C(CCC(C)C(=O)OC)C(=O)OCCC
InChIInChI=1S/C12H20O4/c1-5-8-16-12(14)10(3)7-6-9(2)11(13)15-4/h9H,3,5-8H2,1-2,4H3
InChIKeyNVMXEICSRXEYOU-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate?
The IUPAC name of 1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate (CID 22094221) is 1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate.
What is the SMILES notation for 1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate?
The canonical SMILES for 1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate is C=C(CCC(C)C(=O)OC)C(=O)OCCC.
What is the InChIKey of 1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate?
The InChIKey is NVMXEICSRXEYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-8-16-12(14)10(3)7-6-9(2)11(13)15-4/h9H,3,5-8H2,1-2,4H3.
What are the key properties of 1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate?
1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 6-O-propyl 2-methyl-5-methylidenehexanedioate is sourced from PubChem (CID 22094221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).