1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate

C23H37NO8 — CID 157064123

IUPAC1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)CCCCCCCNC(=O)OC(C)COC(=O)C(=C)C
InChIInChI=1S/C23H37NO8/c1-16(2)21(26)29-14-18(5)31-20(25)12-10-8-7-9-11-13-24-23(28)32-19(6)15-30-22(27)17(3)4/h18-19H,1,3,7-15H2,2,4-6H3,(H,24,28)
InChIKeyCXPDTTTUXJUIOF-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.61
Rot. Bonds16

About 1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate

1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate (PubChem CID 157064123) has the molecular formula C23H37NO8 and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
PubChem CID157064123
Molecular FormulaC23H37NO8
Molecular Weight455.55 g/mol
Exact Mass455.25
IUPAC Name1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
SMILESC=C(C)C(=O)OCC(C)OC(=O)CCCCCCCNC(=O)OC(C)COC(=O)C(=C)C
InChIInChI=1S/C23H37NO8/c1-16(2)21(26)29-14-18(5)31-20(25)12-10-8-7-9-11-13-24-23(28)32-19(6)15-30-22(27)17(3)4/h18-19H,1,3,7-15H2,2,4-6H3,(H,24,28)
InChIKeyCXPDTTTUXJUIOF-UHFFFAOYSA-N
XLogP3.61
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(hexylcarbamoyloxy)propyl 2-methylprop-2-enoate
CID 122555611
2-[6-(methylamino)hexylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 154948695
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
1-(2-methylprop-2-enoyloxy)propan-2-yl docosanoate
CID 139616268
1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159154859
2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58975887
[2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate
CID 59729865
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 174174091
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977
6-[2-(2-methylprop-2-enoyloxy)propoxy]-6-oxohexanoic acid
CID 87076914
2-[[(Z)-but-2-en-2-yl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 142512774
2-[1-[3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]-2,2-bis[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxymethyl]propoxy]propan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 153289545

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate (CID 157064123) is 1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate is C=C(C)C(=O)OCC(C)OC(=O)CCCCCCCNC(=O)OC(C)COC(=O)C(=C)C.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate?
The InChIKey is CXPDTTTUXJUIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO8/c1-16(2)21(26)29-14-18(5)31-20(25)12-10-8-7-9-11-13-24-23(28)32-19(6)15-30-22(27)17(3)4/h18-19H,1,3,7-15H2,2,4-6H3,(H,24,28).
What are the key properties of 1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate?
1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate has a molecular weight of 455.55 g/mol, XLogP of 3.61, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyloxy)propan-2-yl 8-[1-(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate is sourced from PubChem (CID 157064123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).