[9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate

C46H68N2O16 — CID 16748659

IUPAC[9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1(COC(=O)C=C)COC(=O)CCN(CCCCCCCCCCCCN2CCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CC2)CCC(=O)OC1
InChIInChI=1S/C46H68N2O16/c1-5-37(49)57-29-45(30-58-38(50)6-2)33-61-41(53)19-25-47(26-20-42(54)62-34-45)23-17-15-13-11-9-10-12-14-16-18-24-48-27-21-43(55)63-35-46(31-59-39(51)7-3,32-60-40(52)8-4)36-64-44(56)22-28-48/h5-8H,1-4,9-36H2
InChIKeyZABKOFMUHAHSCC-UHFFFAOYSA-N
MW905.05 g/mol
LogP4.14
Rot. Bonds25

About [9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate

[9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate (PubChem CID 16748659) has the molecular formula C46H68N2O16 and a molecular weight of 905.05 g/mol. Its IUPAC name is [9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate
PubChem CID16748659
Molecular FormulaC46H68N2O16
Molecular Weight905.05 g/mol
Exact Mass904.46
IUPAC Name[9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1(COC(=O)C=C)COC(=O)CCN(CCCCCCCCCCCCN2CCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CC2)CCC(=O)OC1
InChIInChI=1S/C46H68N2O16/c1-5-37(49)57-29-45(30-58-38(50)6-2)33-61-41(53)19-25-47(26-20-42(54)62-34-45)23-17-15-13-11-9-10-12-14-16-18-24-48-27-21-43(55)63-35-46(31-59-39(51)7-3,32-60-40(52)8-4)36-64-44(56)22-28-48/h5-8H,1-4,9-36H2
InChIKeyZABKOFMUHAHSCC-UHFFFAOYSA-N
XLogP4.14
TPSA216.88 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.05
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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'}

Analyze [9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate?
The IUPAC name of [9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate (CID 16748659) is [9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate.
What is the SMILES notation for [9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate?
The canonical SMILES for [9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate is C=CC(=O)OCC1(COC(=O)C=C)COC(=O)CCN(CCCCCCCCCCCCN2CCC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CC2)CCC(=O)OC1.
What is the InChIKey of [9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate?
The InChIKey is ZABKOFMUHAHSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N2O16/c1-5-37(49)57-29-45(30-58-38(50)6-2)33-61-41(53)19-25-47(26-20-42(54)62-34-45)23-17-15-13-11-9-10-12-14-16-18-24-48-27-21-43(55)63-35-46(31-59-39(51)7-3,32-60-40(52)8-4)36-64-44(56)22-28-48/h5-8H,1-4,9-36H2.
What are the key properties of [9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate?
[9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate has a molecular weight of 905.05 g/mol, XLogP of 4.14, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[12-[6,12-dioxo-3,3-bis(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-9-yl]dodecyl]-6,12-dioxo-3-(prop-2-enoyloxymethyl)-1,5-dioxa-9-azacyclododec-3-yl]methyl prop-2-enoate is sourced from PubChem (CID 16748659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).