bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate

C30H42O12 — CID 59814039

IUPACbis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCCCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C30H42O12/c1-7-23(31)37-17-29(11-5,18-38-24(32)8-2)21-41-27(35)15-13-14-16-28(36)42-22-30(12-6,19-39-25(33)9-3)20-40-26(34)10-4/h7-10H,1-4,11-22H2,5-6H3
InChIKeyRLJXHHSRYYYSAO-UHFFFAOYSA-N
MW594.65 g/mol
LogP3.34
Rot. Bonds23

About bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate

bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate (PubChem CID 59814039) has the molecular formula C30H42O12 and a molecular weight of 594.65 g/mol. Its IUPAC name is bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate.

Molecular Properties

Compound Namebis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate
PubChem CID59814039
Molecular FormulaC30H42O12
Molecular Weight594.65 g/mol
Exact Mass594.27
IUPAC Namebis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCCCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C30H42O12/c1-7-23(31)37-17-29(11-5,18-38-24(32)8-2)21-41-27(35)15-13-14-16-28(36)42-22-30(12-6,19-39-25(33)9-3)20-40-26(34)10-4/h7-10H,1-4,11-22H2,5-6H3
InChIKeyRLJXHHSRYYYSAO-UHFFFAOYSA-N
XLogP3.34
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 53.34
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate?
The IUPAC name of bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate (CID 59814039) is bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate.
What is the SMILES notation for bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate?
The canonical SMILES for bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate is C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)CCCCC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate?
The InChIKey is RLJXHHSRYYYSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O12/c1-7-23(31)37-17-29(11-5,18-38-24(32)8-2)21-41-27(35)15-13-14-16-28(36)42-22-30(12-6,19-39-25(33)9-3)20-40-26(34)10-4/h7-10H,1-4,11-22H2,5-6H3.
What are the key properties of bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate?
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate has a molecular weight of 594.65 g/mol, XLogP of 3.34, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2-bis(prop-2-enoyloxymethyl)butyl] hexanedioate is sourced from PubChem (CID 59814039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).