iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide

C17H31BINO4S — CID 144515521

IUPACiodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCOC/C(C)=C\CCC(C=C)OC.CSB(O)I
InChIInChI=1S/C16H27NO3.CH4BIOS/c1-5-11-17-16(18)10-12-20-13-14(3)8-7-9-15(6-2)19-4;1-5-2(3)4/h5-6,8,15H,1-2,7,9-13H2,3-4H3,(H,17,18);4H,1H3/b14-8-;
InChIKeyXHOUMFHZIZGRQC-ZXDBEMHSSA-N
MW483.22 g/mol
LogP3.38
Rot. Bonds13

About iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide

iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide (PubChem CID 144515521) has the molecular formula C17H31BINO4S and a molecular weight of 483.22 g/mol. Its IUPAC name is iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Nameiodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide
PubChem CID144515521
Molecular FormulaC17H31BINO4S
Molecular Weight483.22 g/mol
Exact Mass483.11
IUPAC Nameiodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCOC/C(C)=C\CCC(C=C)OC.CSB(O)I
InChIInChI=1S/C16H27NO3.CH4BIOS/c1-5-11-17-16(18)10-12-20-13-14(3)8-7-9-15(6-2)19-4;1-5-2(3)4/h5-6,8,15H,1-2,7,9-13H2,3-4H3,(H,17,18);4H,1H3/b14-8-;
InChIKeyXHOUMFHZIZGRQC-ZXDBEMHSSA-N
XLogP3.38
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.22
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one
CID 144515520
3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide
CID 144515522

Frequently Asked Questions

What is the IUPAC name of iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide?
The IUPAC name of iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide (CID 144515521) is iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide.
What is the SMILES notation for iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide?
The canonical SMILES for iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide is C=CCNC(=O)CCOC/C(C)=C\CCC(C=C)OC.CSB(O)I.
What is the InChIKey of iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide?
The InChIKey is XHOUMFHZIZGRQC-ZXDBEMHSSA-N. The full InChI is InChI=1S/C16H27NO3.CH4BIOS/c1-5-11-17-16(18)10-12-20-13-14(3)8-7-9-15(6-2)19-4;1-5-2(3)4/h5-6,8,15H,1-2,7,9-13H2,3-4H3,(H,17,18);4H,1H3/b14-8-;.
What are the key properties of iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide?
iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide has a molecular weight of 483.22 g/mol, XLogP of 3.38, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo(methylsulfanyl)borinic acid;3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide is sourced from PubChem (CID 144515521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).