butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate

C24H42N2O9 — CID 159841339

IUPACbutan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)OC(CC)CC(C)O.CCC(C)O
InChIInChI=1S/C13H23NO5.C7H9NO3.C4H10O/c1-5-11(8-10(4)15)19-13(17)14-6-7-18-12(16)9(2)3;1-6(2)7(10)11-4-3-8-5-9;1-3-4(2)5/h10-11,15H,2,5-8H2,1,3-4H3,(H,14,17);1,3-4H2,2H3;4-5H,3H2,1-2H3
InChIKeyNOSDWSLMWYPLHL-UHFFFAOYSA-N
MW502.61 g/mol
LogP2.60
Rot. Bonds13

About butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate

butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate (PubChem CID 159841339) has the molecular formula C24H42N2O9 and a molecular weight of 502.61 g/mol. Its IUPAC name is butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
PubChem CID159841339
Molecular FormulaC24H42N2O9
Molecular Weight502.61 g/mol
Exact Mass502.29
IUPAC Namebutan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)OC(CC)CC(C)O.CCC(C)O
InChIInChI=1S/C13H23NO5.C7H9NO3.C4H10O/c1-5-11(8-10(4)15)19-13(17)14-6-7-18-12(16)9(2)3;1-6(2)7(10)11-4-3-8-5-9;1-3-4(2)5/h10-11,15H,2,5-8H2,1,3-4H3,(H,14,17);1,3-4H2,2H3;4-5H,3H2,1-2H3
InChIKeyNOSDWSLMWYPLHL-UHFFFAOYSA-N
XLogP2.60
TPSA160.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.60
H-Bond Donors ≤ 53
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-acetyloxy-5-hydroxyheptoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 169077980
2-[1-(methylamino)pentan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 165000020
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887
2-(2,2,4-trimethylpentan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 166881112
2-[(2,6-dimethyl-4-methylideneheptan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 138570886
N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate
CID 88605644
2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 22892435
[4-isocyanato-3-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 154337142
CID 165053736
CID 165053736
butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
CID 88712916
2-isocyanatoethyl 2-methylidenebutanoate
CID 87903090
2-[[5-(isocyanatomethyl)-3-methylhex-5-enyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 88529519

Frequently Asked Questions

What is the IUPAC name of butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate?
The IUPAC name of butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate (CID 159841339) is butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate.
What is the SMILES notation for butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate?
The canonical SMILES for butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN=C=O.C=C(C)C(=O)OCCNC(=O)OC(CC)CC(C)O.CCC(C)O.
What is the InChIKey of butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate?
The InChIKey is NOSDWSLMWYPLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5.C7H9NO3.C4H10O/c1-5-11(8-10(4)15)19-13(17)14-6-7-18-12(16)9(2)3;1-6(2)7(10)11-4-3-8-5-9;1-3-4(2)5/h10-11,15H,2,5-8H2,1,3-4H3,(H,14,17);1,3-4H2,2H3;4-5H,3H2,1-2H3.
What are the key properties of butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate?
butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate has a molecular weight of 502.61 g/mol, XLogP of 2.60, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate is sourced from PubChem (CID 159841339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).