bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate

C30H40O12 — CID 170682315

IUPACbis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C/C=C/CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C30H40O12/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/h7-10,13-14H,1-4,11-12,15-22H2,5-6H3/b14-13+
InChIKeyKPYZBUIBEQCBCF-BUHFOSPRSA-N
MW592.64 g/mol
LogP3.12
Rot. Bonds22

About bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate

bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate (PubChem CID 170682315) has the molecular formula C30H40O12 and a molecular weight of 592.64 g/mol. Its IUPAC name is bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate.

Molecular Properties

Compound Namebis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
PubChem CID170682315
Molecular FormulaC30H40O12
Molecular Weight592.64 g/mol
Exact Mass592.25
IUPAC Namebis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate
SMILESC=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C/C=C/CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C30H40O12/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/h7-10,13-14H,1-4,11-12,15-22H2,5-6H3/b14-13+
InChIKeyKPYZBUIBEQCBCF-BUHFOSPRSA-N
XLogP3.12
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(prop-2-enoyloxymethyl)butyl but-3-enoate
CID 166944180
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;hepta-2,5-dienediamide
CID 90247760
[3-[2,2-bis(prop-2-enoyloxymethyl)butoxy]-3-oxopropyl]phosphonic acid
CID 58664670
2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;methane;4-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161238542
2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate
CID 90842874
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193468
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate
CID 170682343
2,2-bis[3-(2-aminoethylamino)propanoyloxymethyl]butyl 3-(2-aminoethylamino)propanoate;2,2-bis(prop-2-enoyloxymethyl)butyl prop-2-enoate;ethane-1,2-diamine
CID 159790625
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
2,2-bis(prop-2-enoyloxymethyl)butyl 3-imidazol-1-ylpropanoate
CID 58526074
[2-(3-methylsulfanylpropanoyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-methylsulfanylpropanoate
CID 166939843

Frequently Asked Questions

What is the IUPAC name of bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate?
The IUPAC name of bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate (CID 170682315) is bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate.
What is the SMILES notation for bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate?
The canonical SMILES for bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate is C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C/C=C/CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate?
The InChIKey is KPYZBUIBEQCBCF-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H40O12/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/h7-10,13-14H,1-4,11-12,15-22H2,5-6H3/b14-13+.
What are the key properties of bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate?
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] (E)-hex-3-enedioate has a molecular weight of 592.64 g/mol, XLogP of 3.12, 22 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] (E)-hex-3-enedioate is sourced from PubChem (CID 170682315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).