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

C18H22O7 — CID 58900824

IUPAC[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
SMILESC=CC(=O)CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C18H22O7/c1-5-14(19)9-10-18(11-23-15(20)6-2,12-24-16(21)7-3)13-25-17(22)8-4/h5-8H,1-4,9-13H2
InChIKeyCDWKOWKZXXBNON-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.70
Rot. Bonds13

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

[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (PubChem CID 58900824) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.

Molecular Properties

Compound Name[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
PubChem CID58900824
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
SMILESC=CC(=O)CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C18H22O7/c1-5-14(19)9-10-18(11-23-15(20)6-2,12-24-16(21)7-3)13-25-17(22)8-4/h5-8H,1-4,9-13H2
InChIKeyCDWKOWKZXXBNON-UHFFFAOYSA-N
XLogP1.70
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The IUPAC name of [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (CID 58900824) is [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.
What is the SMILES notation for [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The canonical SMILES for [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is C=CC(=O)CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
The InChIKey is CDWKOWKZXXBNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c1-5-14(19)9-10-18(11-23-15(20)6-2,12-24-16(21)7-3)13-25-17(22)8-4/h5-8H,1-4,9-13H2.
What are the key properties of [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?
[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate has a molecular weight of 350.37 g/mol, XLogP of 1.70, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is sourced from PubChem (CID 58900824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).