2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate

C15H27IO4 — CID 139383116

IUPAC2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate
SMILESCCC(C)(I)OC(=O)CCCCCC(C)(C)OC(C)=O
InChIInChI=1S/C15H27IO4/c1-6-15(5,16)20-13(18)10-8-7-9-11-14(3,4)19-12(2)17/h6-11H2,1-5H3
InChIKeyGVWFBCVNCFBNIS-UHFFFAOYSA-N
MW398.28 g/mol
LogP4.38
Rot. Bonds9

About 2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate

2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate (PubChem CID 139383116) has the molecular formula C15H27IO4 and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate.

Molecular Properties

Compound Name2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate
PubChem CID139383116
Molecular FormulaC15H27IO4
Molecular Weight398.28 g/mol
Exact Mass398.10
IUPAC Name2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate
SMILESCCC(C)(I)OC(=O)CCCCCC(C)(C)OC(C)=O
InChIInChI=1S/C15H27IO4/c1-6-15(5,16)20-13(18)10-8-7-9-11-14(3,4)19-12(2)17/h6-11H2,1-5H3
InChIKeyGVWFBCVNCFBNIS-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutan-2-yl 7-amino-7-methyloctanoate
CID 163421014
3-ethyloctan-3-yl hexadecanoate
CID 141194185
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
2-methyloctan-2-yl 3-hydroxypropanoate
CID 134395948
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
(4-hydroxy-2-methylbutan-2-yl) 6-hydroxy-6-methylheptanoate
CID 134597294
9-methylnonadecan-9-yl octadecanoate
CID 87086259
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate
CID 141125605
tert-butyl 8-(acetyloxyamino)-8-oxooctanoate
CID 164589367
CID 173393841
CID 173393841
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365

Frequently Asked Questions

What is the IUPAC name of 2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate?
The IUPAC name of 2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate (CID 139383116) is 2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate.
What is the SMILES notation for 2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate?
The canonical SMILES for 2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate is CCC(C)(I)OC(=O)CCCCCC(C)(C)OC(C)=O.
What is the InChIKey of 2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate?
The InChIKey is GVWFBCVNCFBNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27IO4/c1-6-15(5,16)20-13(18)10-8-7-9-11-14(3,4)19-12(2)17/h6-11H2,1-5H3.
What are the key properties of 2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate?
2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate has a molecular weight of 398.28 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodobutan-2-yl 7-acetyloxy-7-methyloctanoate is sourced from PubChem (CID 139383116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).