tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate

C16H26O3 — CID 11277127

IUPACtert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate
SMILESC/C=C(\C=C(C)\C=C\CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26O3/c1-6-14(15(18)19-16(3,4)5)12-13(2)10-8-7-9-11-17/h6,8,10,12,17H,7,9,11H2,1-5H3/b10-8+,13-12+,14-6+
InChIKeyLGYZRDVWZDVZLU-AWTMIWOVSA-N
MW266.38 g/mol
LogP3.55
Rot. Bonds6

About tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate

tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate (PubChem CID 11277127) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate
PubChem CID11277127
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nametert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate
SMILESC/C=C(\C=C(C)\C=C\CCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26O3/c1-6-14(15(18)19-16(3,4)5)12-13(2)10-8-7-9-11-17/h6,8,10,12,17H,7,9,11H2,1-5H3/b10-8+,13-12+,14-6+
InChIKeyLGYZRDVWZDVZLU-AWTMIWOVSA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

tert-butyl (2E,3E,5E,7E)-2-ethylidene-4-methyl-9-oxonona-3,5,7-trienoate
CID 11436957
ditert-butyl (2E,8E)-deca-2,8-dienedioate
CID 11266898
methyl (2E,3E,5E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-2-ethylidene-4,10-dimethylundeca-3,5,9-trienoate
CID 102385619
tert-butyl (2E,4E)-6-hydroxy-2,4-dimethylhexa-2,4-dienoate
CID 54752703
tert-butyl (E)-6-nitrohex-2-enoate
CID 102319792
tert-butyl dec-2-enoate
CID 71411738
tert-butyl (2E,8E)-undeca-2,8-dienoate
CID 173151542
(2E,4E)-3-methylnona-2,4-dienoic acid
CID 87750367
tert-butyl (2Z)-2-(methylaminomethylidene)hex-4-enoate
CID 175330183
tert-butyl (E,2E)-2-[[dimethyl(phenyl)silyl]methylidene]dec-3-enoate
CID 101130049
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
(Z)-9-hydroxynon-5-en-2-one
CID 23261071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate?
The IUPAC name of tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate (CID 11277127) is tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate.
What is the SMILES notation for tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate?
The canonical SMILES for tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate is C/C=C(\C=C(C)\C=C\CCCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate?
The InChIKey is LGYZRDVWZDVZLU-AWTMIWOVSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-14(15(18)19-16(3,4)5)12-13(2)10-8-7-9-11-17/h6,8,10,12,17H,7,9,11H2,1-5H3/b10-8+,13-12+,14-6+.
What are the key properties of tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate?
tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate has a molecular weight of 266.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,3E,5E)-2-ethylidene-9-hydroxy-4-methylnona-3,5-dienoate is sourced from PubChem (CID 11277127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).