[4-methylidene-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

C30H36O12 — CID 89258118

IUPAC[4-methylidene-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)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)CC(=C)C(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C30H36O12/c1-8-23(31)22(7)14-29(17-38-24(32)9-2,18-39-25(33)10-3)15-37-16-30(19-40-26(34)11-4,20-41-27(35)12-5)21-42-28(36)13-6/h8-13H,1-7,14-21H2
InChIKeyKLOWBCNHTOHGDN-UHFFFAOYSA-N
MW588.61 g/mol
LogP2.32
Rot. Bonds23

About [4-methylidene-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

[4-methylidene-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 89258118) has the molecular formula C30H36O12 and a molecular weight of 588.61 g/mol. Its IUPAC name is [4-methylidene-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[4-methylidene-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 CID89258118
Molecular FormulaC30H36O12
Molecular Weight588.61 g/mol
Exact Mass588.22
IUPAC Name[4-methylidene-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)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)CC(=C)C(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C30H36O12/c1-8-23(31)22(7)14-29(17-38-24(32)9-2,18-39-25(33)10-3)15-37-16-30(19-40-26(34)11-4,20-41-27(35)12-5)21-42-28(36)13-6/h8-13H,1-7,14-21H2
InChIKeyKLOWBCNHTOHGDN-UHFFFAOYSA-N
XLogP2.32
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 52.32
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 [4-methylidene-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 [4-methylidene-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 89258118) is [4-methylidene-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 [4-methylidene-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 [4-methylidene-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)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)CC(=C)C(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [4-methylidene-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 KLOWBCNHTOHGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O12/c1-8-23(31)22(7)14-29(17-38-24(32)9-2,18-39-25(33)10-3)15-37-16-30(19-40-26(34)11-4,20-41-27(35)12-5)21-42-28(36)13-6/h8-13H,1-7,14-21H2.
What are the key properties of [4-methylidene-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?
[4-methylidene-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 588.61 g/mol, XLogP of 2.32, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methylidene-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 89258118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).