[5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate

C29H36O12 — CID 89324985

IUPAC[5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
SMILESC=CC(=O)CCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C29H36O12/c1-7-22(30)13-14-28(17-37-23(31)8-2,18-38-24(32)9-3)15-36-16-29(19-39-25(33)10-4,20-40-26(34)11-5)21-41-27(35)12-6/h7-12H,1-6,13-21H2
InChIKeyNGKCMYHCQPEJJQ-UHFFFAOYSA-N
MW576.60 g/mol
LogP2.16
Rot. Bonds23

About [5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate

[5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (PubChem CID 89324985) has the molecular formula C29H36O12 and a molecular weight of 576.60 g/mol. Its IUPAC name is [5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.

Molecular Properties

Compound Name[5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
PubChem CID89324985
Molecular FormulaC29H36O12
Molecular Weight576.60 g/mol
Exact Mass576.22
IUPAC Name[5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
SMILESC=CC(=O)CCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C29H36O12/c1-7-22(30)13-14-28(17-37-23(31)8-2,18-38-24(32)9-3)15-36-16-29(19-39-25(33)10-4,20-40-26(34)11-5)21-41-27(35)12-6/h7-12H,1-6,13-21H2
InChIKeyNGKCMYHCQPEJJQ-UHFFFAOYSA-N
XLogP2.16
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.60
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The IUPAC name of [5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (CID 89324985) is [5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.
What is the SMILES notation for [5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The canonical SMILES for [5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is C=CC(=O)CCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The InChIKey is NGKCMYHCQPEJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O12/c1-7-22(30)13-14-28(17-37-23(31)8-2,18-38-24(32)9-3)15-36-16-29(19-39-25(33)10-4,20-40-26(34)11-5)21-41-27(35)12-6/h7-12H,1-6,13-21H2.
What are the key properties of [5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
[5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate has a molecular weight of 576.60 g/mol, XLogP of 2.16, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is sourced from PubChem (CID 89324985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).