[7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate

C29H43NO12 — CID 58732007

IUPAC[7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate
SMILESC=C(C)C(=O)OCCNC(=O)CC(=O)CCCCC(=O)OCC(=O)CCCCC(=O)OCC(=O)CCCCC(=O)OC
InChIInChI=1S/C29H43NO12/c1-21(2)29(38)40-17-16-30-25(34)18-22(31)10-4-8-14-27(36)41-20-24(33)12-6-9-15-28(37)42-19-23(32)11-5-7-13-26(35)39-3/h1,4-20H2,2-3H3,(H,30,34)
InChIKeyQBYZQPHOEFLCLE-UHFFFAOYSA-N
MW597.66 g/mol
LogP2.26
Rot. Bonds25

About [7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate

[7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate (PubChem CID 58732007) has the molecular formula C29H43NO12 and a molecular weight of 597.66 g/mol. Its IUPAC name is [7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate.

Molecular Properties

Compound Name[7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate
PubChem CID58732007
Molecular FormulaC29H43NO12
Molecular Weight597.66 g/mol
Exact Mass597.28
IUPAC Name[7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate
SMILESC=C(C)C(=O)OCCNC(=O)CC(=O)CCCCC(=O)OCC(=O)CCCCC(=O)OCC(=O)CCCCC(=O)OC
InChIInChI=1S/C29H43NO12/c1-21(2)29(38)40-17-16-30-25(34)18-22(31)10-4-8-14-27(36)41-20-24(33)12-6-9-15-28(37)42-19-23(32)11-5-7-13-26(35)39-3/h1,4-20H2,2-3H3,(H,30,34)
InChIKeyQBYZQPHOEFLCLE-UHFFFAOYSA-N
XLogP2.26
TPSA185.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate?
The IUPAC name of [7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate (CID 58732007) is [7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate.
What is the SMILES notation for [7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate?
The canonical SMILES for [7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate is C=C(C)C(=O)OCCNC(=O)CC(=O)CCCCC(=O)OCC(=O)CCCCC(=O)OCC(=O)CCCCC(=O)OC.
What is the InChIKey of [7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate?
The InChIKey is QBYZQPHOEFLCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO12/c1-21(2)29(38)40-17-16-30-25(34)18-22(31)10-4-8-14-27(36)41-20-24(33)12-6-9-15-28(37)42-19-23(32)11-5-7-13-26(35)39-3/h1,4-20H2,2-3H3,(H,30,34).
What are the key properties of [7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate?
[7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate has a molecular weight of 597.66 g/mol, XLogP of 2.26, 25 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(7-methoxy-2,7-dioxoheptoxy)-2,7-dioxoheptyl] 8-[2-(2-methylprop-2-enoyloxy)ethylamino]-6,8-dioxooctanoate is sourced from PubChem (CID 58732007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).