methyl 10-iododecanoate

C11H21IO2 — CID 11758755

IUPACmethyl 10-iododecanoate
SMILESCOC(=O)CCCCCCCCCI
InChIInChI=1S/C11H21IO2/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h2-10H2,1H3
InChIKeyRSMSAUHFYNBLRF-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.72
Rot. Bonds9

About methyl 10-iododecanoate

methyl 10-iododecanoate (PubChem CID 11758755) has the molecular formula C11H21IO2 and a molecular weight of 312.19 g/mol. Its IUPAC name is methyl 10-iododecanoate.

Molecular Properties

Compound Namemethyl 10-iododecanoate
PubChem CID11758755
Molecular FormulaC11H21IO2
Molecular Weight312.19 g/mol
Exact Mass312.06
IUPAC Namemethyl 10-iododecanoate
SMILESCOC(=O)CCCCCCCCCI
InChIInChI=1S/C11H21IO2/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h2-10H2,1H3
InChIKeyRSMSAUHFYNBLRF-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 12-bromododecanoate;methyl 12-iodododecanoate
CID 161281247
methyl 16-iodohexadec-11-enoate
CID 123758185
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 20-bromoicosanoate
CID 155895697
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl heptadecanoate
CID 15609

Frequently Asked Questions

What is the IUPAC name of methyl 10-iododecanoate?
The IUPAC name of methyl 10-iododecanoate (CID 11758755) is methyl 10-iododecanoate.
What is the SMILES notation for methyl 10-iododecanoate?
The canonical SMILES for methyl 10-iododecanoate is COC(=O)CCCCCCCCCI.
What is the InChIKey of methyl 10-iododecanoate?
The InChIKey is RSMSAUHFYNBLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21IO2/c1-14-11(13)9-7-5-3-2-4-6-8-10-12/h2-10H2,1H3.
What are the key properties of methyl 10-iododecanoate?
methyl 10-iododecanoate has a molecular weight of 312.19 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-iododecanoate is sourced from PubChem (CID 11758755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).