[4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate

C19H26N2O8 — CID 58113305

IUPAC[4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate
SMILESC=C(C)C(=O)OCCCOC(=O)CCCOC(=O)C(CCCCOC#N)N=C=O
InChIInChI=1S/C19H26N2O8/c1-15(2)18(24)28-12-6-11-27-17(23)8-5-10-29-19(25)16(21-14-22)7-3-4-9-26-13-20/h16H,1,3-12H2,2H3
InChIKeyZLADCBOUPITOKP-UHFFFAOYSA-N
MW410.42 g/mol
LogP1.73
Rot. Bonds16

About [4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate

[4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate (PubChem CID 58113305) has the molecular formula C19H26N2O8 and a molecular weight of 410.42 g/mol. Its IUPAC name is [4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate.

Molecular Properties

Compound Name[4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate
PubChem CID58113305
Molecular FormulaC19H26N2O8
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name[4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate
SMILESC=C(C)C(=O)OCCCOC(=O)CCCOC(=O)C(CCCCOC#N)N=C=O
InChIInChI=1S/C19H26N2O8/c1-15(2)18(24)28-12-6-11-27-17(23)8-5-10-29-19(25)16(21-14-22)7-3-4-9-26-13-20/h16H,1,3-12H2,2H3
InChIKeyZLADCBOUPITOKP-UHFFFAOYSA-N
XLogP1.73
TPSA141.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 4-cyanatobutanoate
CID 129107798
2-(2-methylprop-2-enoyloxy)ethyl 7-cyanatoheptanoate
CID 129129906
2-(3-cyanatopropanoyloxy)ethyl 2-methylprop-2-enoate
CID 129129901
3-(2-methylprop-2-enoyloxy)propyl 8-[bis[6-cyanatohexyl(formyl)amino]amino]octanoate
CID 58241584
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
3-methylbutyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 134453301
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
CID 19011194
CID 19011194
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
8-[(2R)-2-chloropropanoyl]oxyoctyl 2-methylprop-2-enoate
CID 102275209
5-methoxyhexyl 2-methylprop-2-enoate
CID 164776175

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate?
The IUPAC name of [4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate (CID 58113305) is [4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate.
What is the SMILES notation for [4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate?
The canonical SMILES for [4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate is C=C(C)C(=O)OCCCOC(=O)CCCOC(=O)C(CCCCOC#N)N=C=O.
What is the InChIKey of [4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate?
The InChIKey is ZLADCBOUPITOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O8/c1-15(2)18(24)28-12-6-11-27-17(23)8-5-10-29-19(25)16(21-14-22)7-3-4-9-26-13-20/h16H,1,3-12H2,2H3.
What are the key properties of [4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate?
[4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate has a molecular weight of 410.42 g/mol, XLogP of 1.73, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate is sourced from PubChem (CID 58113305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).