ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate

C17H28O4 — CID 10402330

IUPACditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate
SMILESC=C/C=C/CCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O4/c1-8-9-10-11-12-13(14(18)20-16(2,3)4)15(19)21-17(5,6)7/h8-10,13H,1,11-12H2,2-7H3/b10-9+
InChIKeyLMJRBHRWIIZRBC-MDZDMXLPSA-N
MW296.41 g/mol
LogP3.81
Rot. Bonds6

About ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate

ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate (PubChem CID 10402330) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate
PubChem CID10402330
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate
SMILESC=C/C=C/CCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28O4/c1-8-9-10-11-12-13(14(18)20-16(2,3)4)15(19)21-17(5,6)7/h8-10,13H,1,11-12H2,2-7H3/b10-9+
InChIKeyLMJRBHRWIIZRBC-MDZDMXLPSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-O-ethyl 1-O,1-O-dimethyl (E)-6-oxohept-3-ene-1,1,7-tricarboxylate
CID 12813380
diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(3E)-hexa-3,5-dienyl]propanedioate
CID 15655710
dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(2-methylprop-2-enyl)propanedioate
CID 101733369
dimethyl 2-[(2E)-2-methylpenta-2,4-dienyl]propanedioate
CID 101941904
Dimethyl 2-(cyclohexa-1,5-dien-1-ylmethyl)propanedioate
CID 102384885
ditert-butyl 2-[(E)-hex-4-enyl]propanedioate
CID 134864383
tert-butyl (6E,8Z)-10-methyl-3-oxoundeca-6,8-dienoate
CID 134993614
dimethyl 2-[(2E,4E)-4-propylocta-2,4-dienyl]propanedioate
CID 135012895
diethyl 2-[(E)-pent-3-enyl]propanedioate
CID 154722608
ditert-butyl 2,2-bis[(3E)-hexa-3,5-dienyl]propanedioate
CID 10248976
diethyl 2-[(4E)-7-methylocta-4,6-dienyl]propanedioate
CID 10989691
diethyl 2-[(4E)-hepta-4,6-dienyl]propanedioate
CID 11118614

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate?
The IUPAC name of ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate (CID 10402330) is ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate is C=C/C=C/CCC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate?
The InChIKey is LMJRBHRWIIZRBC-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H28O4/c1-8-9-10-11-12-13(14(18)20-16(2,3)4)15(19)21-17(5,6)7/h8-10,13H,1,11-12H2,2-7H3/b10-9+.
What are the key properties of ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate?
ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(3E)-hexa-3,5-dienyl]propanedioate is sourced from PubChem (CID 10402330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).