methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate

C12H21IO3 — CID 10521081

IUPACmethyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate
SMILESCOC(=O)CCCCC1CC(I)C(C)(C)O1
InChIInChI=1S/C12H21IO3/c1-12(2)10(13)8-9(16-12)6-4-5-7-11(14)15-3/h9-10H,4-8H2,1-3H3
InChIKeyDQASPNIODYBTOI-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.09
Rot. Bonds5

About methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate

methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate (PubChem CID 10521081) has the molecular formula C12H21IO3 and a molecular weight of 340.20 g/mol. Its IUPAC name is methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate
PubChem CID10521081
Molecular FormulaC12H21IO3
Molecular Weight340.20 g/mol
Exact Mass340.05
IUPAC Namemethyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate
SMILESCOC(=O)CCCCC1CC(I)C(C)(C)O1
InChIInChI=1S/C12H21IO3/c1-12(2)10(13)8-9(16-12)6-4-5-7-11(14)15-3/h9-10H,4-8H2,1-3H3
InChIKeyDQASPNIODYBTOI-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 6-(oxiran-2-yl)hexanoate
CID 71401806
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
methyl 7-(dioxolan-4-yl)heptanoate
CID 88634184
methyl 9-(1,4-dioxaspiro[4.4]nonan-3-yl)nonanoate
CID 15103364
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874
methyl 12-[3-(12-methoxy-12-oxododecyl)oxiran-2-yl]dodecanoate
CID 101103318
methyl 4-(2,2,3-trimethylcyclopentyl)butanoate
CID 102502301
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate?
The IUPAC name of methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate (CID 10521081) is methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate.
What is the SMILES notation for methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate?
The canonical SMILES for methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate is COC(=O)CCCCC1CC(I)C(C)(C)O1.
What is the InChIKey of methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate?
The InChIKey is DQASPNIODYBTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO3/c1-12(2)10(13)8-9(16-12)6-4-5-7-11(14)15-3/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate?
methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate has a molecular weight of 340.20 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-iodo-5,5-dimethyloxolan-2-yl)pentanoate is sourced from PubChem (CID 10521081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).