5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate

C11H19IO4 — CID 20768158

IUPAC5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)C(=O)OCI)C(=O)OC
InChIInChI=1S/C11H19IO4/c1-5-11(3,10(14)15-4)6-8(2)9(13)16-7-12/h8H,5-7H2,1-4H3
InChIKeySRVFCSLATZJCFD-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.54
Rot. Bonds6

About 5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate

5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 20768158) has the molecular formula C11H19IO4 and a molecular weight of 342.17 g/mol. Its IUPAC name is 5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
PubChem CID20768158
Molecular FormulaC11H19IO4
Molecular Weight342.17 g/mol
Exact Mass342.03
IUPAC Name5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)C(=O)OCI)C(=O)OC
InChIInChI=1S/C11H19IO4/c1-5-11(3,10(14)15-4)6-8(2)9(13)16-7-12/h8H,5-7H2,1-4H3
InChIKeySRVFCSLATZJCFD-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trimethyl pentane-1,3,5-tricarboxylate
CID 225713
Trimethyl butane-1,2,4-tricarboxylate
CID 543737
Diethyl 3,3-dipropylpentanedioate
CID 118366787
3-(2-Methoxy-2-oxoethyl)hexanoic acid
CID 550227
Dimethyl 3-propylpentanedioate
CID 21678125
Dimethyl 2,2,4-trimethylglutarate
CID 11424214
Diethyl-3-npropyl glutarate
CID 18618095
1,5-Dimethyl 3-(2-methylpropyl)pentanedioate
CID 15152901
Methyl 2-(2-methoxy-2-oxoethyl)cyclopropanecarboxylate
CID 533414
Hexane-1,3-dicarboxylic acid, dimethyl ester
CID 543504
Dimethyl 2-ethylpentanedioate
CID 581802
3-Methoxycarbonylmethylhexanedioic acid, dimethyl ester
CID 588217

Frequently Asked Questions

What is the IUPAC name of 5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate (CID 20768158) is 5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate is CCC(C)(CC(C)C(=O)OCI)C(=O)OC.
What is the InChIKey of 5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is SRVFCSLATZJCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19IO4/c1-5-11(3,10(14)15-4)6-8(2)9(13)16-7-12/h8H,5-7H2,1-4H3.
What are the key properties of 5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate?
5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 342.17 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(iodomethyl) 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 20768158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).