ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate

C20H28O5 — CID 46184745

IUPACethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate
SMILESC#CCC[C@@H]1OC(C)(C)O[C@H]1/C=C/C(=O)CCC/C=C/C(=O)OCC
InChIInChI=1S/C20H28O5/c1-5-7-12-17-18(25-20(3,4)24-17)15-14-16(21)11-9-8-10-13-19(22)23-6-2/h1,10,13-15,17-18H,6-9,11-12H2,2-4H3/b13-10+,15-14+/t17-,18-/m0/s1
InChIKeyQQFPOVLLZUSDTI-FDAVVDFGSA-N
MW348.44 g/mol
LogP3.33
Rot. Bonds10

About ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate

ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate (PubChem CID 46184745) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate
PubChem CID46184745
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Nameethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate
SMILESC#CCC[C@@H]1OC(C)(C)O[C@H]1/C=C/C(=O)CCC/C=C/C(=O)OCC
InChIInChI=1S/C20H28O5/c1-5-7-12-17-18(25-20(3,4)24-17)15-14-16(21)11-9-8-10-13-19(22)23-6-2/h1,10,13-15,17-18H,6-9,11-12H2,2-4H3/b13-10+,15-14+/t17-,18-/m0/s1
InChIKeyQQFPOVLLZUSDTI-FDAVVDFGSA-N
XLogP3.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
3-(2,2-Dimethyl-5-prop-1-ynyl-[1,3]dioxolan-4-yl)-acrylic acid ethyl ester
CID 73015668
ethyl (E)-3-[(4S,5R)-5-[(E,6S)-6-acetyloxyhept-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134836462
(1S,2E,6S,10E,12R)-6,14,14-trimethyl-5,13,15-trioxabicyclo[10.3.0]pentadeca-2,10-dien-4-one
CID 134836687
methyl (Z)-3-[(4S,5S)-5-[(3S)-3-acetyloxyhept-1-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134840307
[(2S,5S)-5-(methoxymethoxy)hept-6-en-2-yl] (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134842946
ethyl (E)-3-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134967302
methyl (8Z)-8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate
CID 21475674
Methyl 8-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]-9-oxodec-5-ynoate
CID 67706681
methyl (Z)-6-[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 71519428
methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate
CID 142601414
methyl (E)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-enoate
CID 10398884

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate?
The IUPAC name of ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate (CID 46184745) is ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate.
What is the SMILES notation for ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate?
The canonical SMILES for ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate is C#CCC[C@@H]1OC(C)(C)O[C@H]1/C=C/C(=O)CCC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate?
The InChIKey is QQFPOVLLZUSDTI-FDAVVDFGSA-N. The full InChI is InChI=1S/C20H28O5/c1-5-7-12-17-18(25-20(3,4)24-17)15-14-16(21)11-9-8-10-13-19(22)23-6-2/h1,10,13-15,17-18H,6-9,11-12H2,2-4H3/b13-10+,15-14+/t17-,18-/m0/s1.
What are the key properties of ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate?
ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate has a molecular weight of 348.44 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,8E)-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-7-oxonona-2,8-dienoate is sourced from PubChem (CID 46184745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).