diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate

C28H46O6 — CID 177411662

IUPACdiethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate
SMILESC=CCC1(C/C=C/CCCC(C/C=C\CCC)(C(=O)OCC)C(=O)OCC)COC(C)(C)OC1
InChIInChI=1S/C28H46O6/c1-7-11-12-16-20-28(24(29)31-9-3,25(30)32-10-4)21-17-14-13-15-19-27(18-8-2)22-33-26(5,6)34-23-27/h8,12-13,15-16H,2,7,9-11,14,17-23H2,1,3-6H3/b15-13+,16-12-
InChIKeyTVUPXCJWIZWRKR-KJZZRQCISA-N
MW478.67 g/mol
LogP6.31
Rot. Bonds16

About diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate

diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate (PubChem CID 177411662) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate
PubChem CID177411662
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Namediethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate
SMILESC=CCC1(C/C=C/CCCC(C/C=C\CCC)(C(=O)OCC)C(=O)OCC)COC(C)(C)OC1
InChIInChI=1S/C28H46O6/c1-7-11-12-16-20-28(24(29)31-9-3,25(30)32-10-4)21-17-14-13-15-19-27(18-8-2)22-33-26(5,6)34-23-27/h8,12-13,15-16H,2,7,9-11,14,17-23H2,1,3-6H3/b15-13+,16-12-
InChIKeyTVUPXCJWIZWRKR-KJZZRQCISA-N
XLogP6.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate (CID 177411662) is diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate is C=CCC1(C/C=C/CCCC(C/C=C\CCC)(C(=O)OCC)C(=O)OCC)COC(C)(C)OC1.
What is the InChIKey of diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate?
The InChIKey is TVUPXCJWIZWRKR-KJZZRQCISA-N. The full InChI is InChI=1S/C28H46O6/c1-7-11-12-16-20-28(24(29)31-9-3,25(30)32-10-4)21-17-14-13-15-19-27(18-8-2)22-33-26(5,6)34-23-27/h8,12-13,15-16H,2,7,9-11,14,17-23H2,1,3-6H3/b15-13+,16-12-.
What are the key properties of diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate?
diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate has a molecular weight of 478.67 g/mol, XLogP of 6.31, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-6-(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-5-yl)hex-4-enyl]-2-[(Z)-hex-2-enyl]propanedioate is sourced from PubChem (CID 177411662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).