diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate

C13H20O4 — CID 134966138

IUPACdiethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate
SMILESC=C=C[C@H](CC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-5-9-10(6-2)11(12(14)16-7-3)13(15)17-8-4/h9-11H,1,6-8H2,2-4H3/t10-/m0/s1
InChIKeyFMHZVQQUYVWBJJ-JTQLQIEISA-N
MW240.30 g/mol
LogP2.10
Rot. Bonds7

About diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate

diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate (PubChem CID 134966138) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate
PubChem CID134966138
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate
SMILESC=C=C[C@H](CC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-5-9-10(6-2)11(12(14)16-7-3)13(15)17-8-4/h9-11H,1,6-8H2,2-4H3/t10-/m0/s1
InChIKeyFMHZVQQUYVWBJJ-JTQLQIEISA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (1-methylpropyl)malonate
CID 78940
Diethyl 2-vinylcyclopropane-1,1-dicarboxylate
CID 111025
Diethyl (1-methylbutyl)allylmalonate
CID 95451
Diethyl 2-(3-butenyl)malonate
CID 594682
1,3-Diethyl 2-(1-methylethyl)-2-(2-propen-1-yl)propanedioate
CID 13010734
Diethyl 2-pent-4-enylpropanedioate
CID 361718
Diethyl 2-(2-methylallyl)malonate
CID 240540
Diethyl 2-(1-methyl-2-propenyl)malonate
CID 533777
diethyl (2R)-2-ethenylcyclopropane-1,1-dicarboxylate
CID 640069
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
Diethyl-1-ethylpropyl malonate
CID 522426
Diethyl bis(2,3-butadienyl)malonate
CID 11414389

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate (CID 134966138) is diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate is C=C=C[C@H](CC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate?
The InChIKey is FMHZVQQUYVWBJJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20O4/c1-5-9-10(6-2)11(12(14)16-7-3)13(15)17-8-4/h9-11H,1,6-8H2,2-4H3/t10-/m0/s1.
What are the key properties of diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate?
diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3S)-hexa-4,5-dien-3-yl]propanedioate is sourced from PubChem (CID 134966138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).