[2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate

C30H44N2O12 — CID 89066600

IUPAC[2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)N(CCCCCCN)C(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C30H44N2O12/c1-19(2)25(33)39-15-23(16-40-26(34)20(3)4)43-29(37)32(14-12-10-9-11-13-31)30(38)44-24(17-41-27(35)21(5)6)18-42-28(36)22(7)8/h23-24H,1,3,5,7,9-18,31H2,2,4,6,8H3
InChIKeyTXWRQMXNVPLYDZ-UHFFFAOYSA-N
MW624.68 g/mol
LogP3.30
Rot. Bonds20

About [2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate

[2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate (PubChem CID 89066600) has the molecular formula C30H44N2O12 and a molecular weight of 624.68 g/mol. Its IUPAC name is [2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
PubChem CID89066600
Molecular FormulaC30H44N2O12
Molecular Weight624.68 g/mol
Exact Mass624.29
IUPAC Name[2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)N(CCCCCCN)C(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C30H44N2O12/c1-19(2)25(33)39-15-23(16-40-26(34)20(3)4)43-29(37)32(14-12-10-9-11-13-31)30(38)44-24(17-41-27(35)21(5)6)18-42-28(36)22(7)8/h23-24H,1,3,5,7,9-18,31H2,2,4,6,8H3
InChIKeyTXWRQMXNVPLYDZ-UHFFFAOYSA-N
XLogP3.30
TPSA187.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.68
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
[2-(2,2-difluorooctanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2-difluorooctanoate
CID 134298035
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343
tert-butyl N-(6-aminohexyl)-N-(2-methylprop-2-enoyl)carbamate
CID 102248472
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 134298005
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
[2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate
CID 59729865
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035

Frequently Asked Questions

What is the IUPAC name of [2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate (CID 89066600) is [2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)N(CCCCCCN)C(=O)OC(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of [2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?
The InChIKey is TXWRQMXNVPLYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O12/c1-19(2)25(33)39-15-23(16-40-26(34)20(3)4)43-29(37)32(14-12-10-9-11-13-31)30(38)44-24(17-41-27(35)21(5)6)18-42-28(36)22(7)8/h23-24H,1,3,5,7,9-18,31H2,2,4,6,8H3.
What are the key properties of [2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate?
[2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate has a molecular weight of 624.68 g/mol, XLogP of 3.30, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-aminohexyl-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]carbamoyl]oxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89066600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).