bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate

C34H54O10 — CID 12525173

IUPACbis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate
SMILESC=CCOCC(COCC=C)(COCC=C)COC(=O)CCCCC(=O)OCC(COCC=C)(COCC=C)COCC=C
InChIInChI=1S/C34H54O10/c1-7-17-37-23-33(24-38-18-8-2,25-39-19-9-3)29-43-31(35)15-13-14-16-32(36)44-30-34(26-40-20-10-4,27-41-21-11-5)28-42-22-12-6/h7-12H,1-6,13-30H2
InChIKeyJHAPQLJCYVVKMQ-UHFFFAOYSA-N
MW622.80 g/mol
LogP4.82
Rot. Bonds33

About bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate

bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate (PubChem CID 12525173) has the molecular formula C34H54O10 and a molecular weight of 622.80 g/mol. Its IUPAC name is bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate.

Molecular Properties

Compound Namebis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate
PubChem CID12525173
Molecular FormulaC34H54O10
Molecular Weight622.80 g/mol
Exact Mass622.37
IUPAC Namebis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate
SMILESC=CCOCC(COCC=C)(COCC=C)COC(=O)CCCCC(=O)OCC(COCC=C)(COCC=C)COCC=C
InChIInChI=1S/C34H54O10/c1-7-17-37-23-33(24-38-18-8-2,25-39-19-9-3)29-43-31(35)15-13-14-16-32(36)44-30-34(26-40-20-10-4,27-41-21-11-5)28-42-22-12-6/h7-12H,1-6,13-30H2
InChIKeyJHAPQLJCYVVKMQ-UHFFFAOYSA-N
XLogP4.82
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.80
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate?
The IUPAC name of bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate (CID 12525173) is bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate.
What is the SMILES notation for bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate?
The canonical SMILES for bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate is C=CCOCC(COCC=C)(COCC=C)COC(=O)CCCCC(=O)OCC(COCC=C)(COCC=C)COCC=C.
What is the InChIKey of bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate?
The InChIKey is JHAPQLJCYVVKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O10/c1-7-17-37-23-33(24-38-18-8-2,25-39-19-9-3)29-43-31(35)15-13-14-16-32(36)44-30-34(26-40-20-10-4,27-41-21-11-5)28-42-22-12-6/h7-12H,1-6,13-30H2.
What are the key properties of bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate?
bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate has a molecular weight of 622.80 g/mol, XLogP of 4.82, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propyl] hexanedioate is sourced from PubChem (CID 12525173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).