1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate

C47H60N2O20 — CID 159664397

IUPAC1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C.O=C=NCCCCCCN=C=O
InChIInChI=1S/C39H48O18.C8H12N2O2/c1-9-29(40)50-21-37(22-51-30(41)10-2,17-48-19-38(23-52-31(42)11-3,24-53-32(43)12-4)25-54-33(44)13-5)18-49-20-39(26-55-34(45)14-6,27-56-35(46)15-7)28-57-36(47)16-8;11-7-9-5-3-1-2-4-6-10-8-12/h9-16H,1-8,17-28H2;1-6H2
InChIKeyMTFHGMAAXVLKOY-UHFFFAOYSA-N
MW972.99 g/mol
LogP3.03
Rot. Bonds39

About 1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate

1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate (PubChem CID 159664397) has the molecular formula C47H60N2O20 and a molecular weight of 972.99 g/mol. Its IUPAC name is 1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate.

Molecular Properties

Compound Name1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
PubChem CID159664397
Molecular FormulaC47H60N2O20
Molecular Weight972.99 g/mol
Exact Mass972.37
IUPAC Name1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C.O=C=NCCCCCCN=C=O
InChIInChI=1S/C39H48O18.C8H12N2O2/c1-9-29(40)50-21-37(22-51-30(41)10-2,17-48-19-38(23-52-31(42)11-3,24-53-32(43)12-4)25-54-33(44)13-5)18-49-20-39(26-55-34(45)14-6,27-56-35(46)15-7)28-57-36(47)16-8;11-7-9-5-3-1-2-4-6-10-8-12/h9-16H,1-8,17-28H2;1-6H2
InChIKeyMTFHGMAAXVLKOY-UHFFFAOYSA-N
XLogP3.03
TPSA287.72 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds39
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.99
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate with MolForge

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Related Compounds

2-prop-2-enoyloxyethyl 7-isocyanatoheptanoate
CID 129107800
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
(11-isocyanato-2-methylundecyl) prop-2-enoate
CID 175571488
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 89368794
1-isocyanatohexane;methyl prop-2-enoate
CID 174510495
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
2-[3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 59702805
1-carbamoyloxyethyl prop-2-enoate;1-isocyanatohexane
CID 87570156
[2-[[2-(2-oxobut-3-enoxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)-3-[2-[2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]ethoxy]ethoxy]propyl] prop-2-enoate
CID 170037263
10-isocyanatodecan-2-yl prop-2-enoate
CID 141427144

Frequently Asked Questions

What is the IUPAC name of 1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate?
The IUPAC name of 1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate (CID 159664397) is 1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate.
What is the SMILES notation for 1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate?
The canonical SMILES for 1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate is C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C.O=C=NCCCCCCN=C=O.
What is the InChIKey of 1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate?
The InChIKey is MTFHGMAAXVLKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O18.C8H12N2O2/c1-9-29(40)50-21-37(22-51-30(41)10-2,17-48-19-38(23-52-31(42)11-3,24-53-32(43)12-4)25-54-33(44)13-5)18-49-20-39(26-55-34(45)14-6,27-56-35(46)15-7)28-57-36(47)16-8;11-7-9-5-3-1-2-4-6-10-8-12/h9-16H,1-8,17-28H2;1-6H2.
What are the key properties of 1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate?
1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate has a molecular weight of 972.99 g/mol, XLogP of 3.03, 39 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diisocyanatohexane;[3-prop-2-enoyloxy-2,2-bis[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate is sourced from PubChem (CID 159664397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).