9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate

C15H24O4 — CID 134902033

IUPAC9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate
SMILESCCOC(=O)/C=C/C=C/CCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H24O4/c1-5-18-13(16)11-9-7-6-8-10-12-14(17)19-15(2,3)4/h6-7,9,11H,5,8,10,12H2,1-4H3/b7-6+,11-9+
InChIKeyKCSWBXZTGCMQNE-RXUIJTJXSA-N
MW268.35 g/mol
LogP3.17
Rot. Bonds7

About 9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate

9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate (PubChem CID 134902033) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate.

Molecular Properties

Compound Name9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate
PubChem CID134902033
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate
SMILESCCOC(=O)/C=C/C=C/CCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H24O4/c1-5-18-13(16)11-9-7-6-8-10-12-14(17)19-15(2,3)4/h6-7,9,11H,5,8,10,12H2,1-4H3/b7-6+,11-9+
InChIKeyKCSWBXZTGCMQNE-RXUIJTJXSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-Hexa-2,4-dienyl-3-(2-oxo-propyl)-5h-furan-2-one
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Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate?
The IUPAC name of 9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate (CID 134902033) is 9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate.
What is the SMILES notation for 9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate?
The canonical SMILES for 9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate is CCOC(=O)/C=C/C=C/CCCC(=O)OC(C)(C)C.
What is the InChIKey of 9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate?
The InChIKey is KCSWBXZTGCMQNE-RXUIJTJXSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-18-13(16)11-9-7-6-8-10-12-14(17)19-15(2,3)4/h6-7,9,11H,5,8,10,12H2,1-4H3/b7-6+,11-9+.
What are the key properties of 9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate?
9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate has a molecular weight of 268.35 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 1-O-ethyl (2E,4E)-nona-2,4-dienedioate is sourced from PubChem (CID 134902033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).