tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate

C16H22O3 — CID 11436957

IUPACtert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate
SMILESC/C=C(\C=C(C)\C=C\C=C\C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O3/c1-6-14(15(18)19-16(3,4)5)12-13(2)10-8-7-9-11-17/h6-12H,1-5H3/b9-7+,10-8+,13-12+,14-6+
InChIKeyKFPPRUJUZVOMTH-FXGAMOOUSA-N
MW262.35 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate

tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate (PubChem CID 11436957) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate.

Molecular Properties

Compound Nametert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate
PubChem CID11436957
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nametert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate
SMILESC/C=C(\C=C(C)\C=C\C=C\C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O3/c1-6-14(15(18)19-16(3,4)5)12-13(2)10-8-7-9-11-17/h6-12H,1-5H3/b9-7+,10-8+,13-12+,14-6+
InChIKeyKFPPRUJUZVOMTH-FXGAMOOUSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate
CID 11277127
dimethyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate
CID 135008119
ethyl 3-methyl-8-oxoocta-2,4,6-trienoate
CID 54250234
tert-butyl (2E,4E)-octa-2,4,6-trienoate
CID 131887303
6-oxohepta-2,4-dienal
CID 54295604
tert-butyl 3,7-dimethylnona-2,4,6,8-tetraenoate
CID 142695842
methyl (2E,3E,5E,7E,9E)-12-cyano-2-ethylidene-4,10-dimethyl-11-oxododeca-3,5,7,9-tetraenoate
CID 11483406
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
(6Z)-7-hydroxy-4,6-dimethylhepta-2,4,6-trienal
CID 59954083
tert-butyl 2-bromobut-2-enoate
CID 86092926
ditert-butyl oxalate;hydrazine
CID 88669499
tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate
CID 54752703

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate?
The IUPAC name of tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate (CID 11436957) is tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate.
What is the SMILES notation for tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate?
The canonical SMILES for tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate is C/C=C(\C=C(C)\C=C\C=C\C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate?
The InChIKey is KFPPRUJUZVOMTH-FXGAMOOUSA-N. The full InChI is InChI=1S/C16H22O3/c1-6-14(15(18)19-16(3,4)5)12-13(2)10-8-7-9-11-17/h6-12H,1-5H3/b9-7+,10-8+,13-12+,14-6+.
What are the key properties of tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate?
tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate has a molecular weight of 262.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate is sourced from PubChem (CID 11436957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).