(E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one

C17H28O2 — CID 143777164

IUPAC(E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one
SMILESC=C/C(O)=C(\C=C\C(CC(C)C)C(C)(C)C)C(C)=O
InChIInChI=1S/C17H28O2/c1-8-16(19)15(13(4)18)10-9-14(11-12(2)3)17(5,6)7/h8-10,12,14,19H,1,11H2,2-7H3/b10-9+,16-15-
InChIKeyDTFSBRDRWCSNKC-WXJFLGMWSA-N
MW264.41 g/mol
LogP4.84
Rot. Bonds6

About (E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one

(E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one (PubChem CID 143777164) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one.

Molecular Properties

Compound Name(E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one
PubChem CID143777164
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one
SMILESC=C/C(O)=C(\C=C\C(CC(C)C)C(C)(C)C)C(C)=O
InChIInChI=1S/C17H28O2/c1-8-16(19)15(13(4)18)10-9-14(11-12(2)3)17(5,6)7/h8-10,12,14,19H,1,11H2,2-7H3/b10-9+,16-15-
InChIKeyDTFSBRDRWCSNKC-WXJFLGMWSA-N
XLogP4.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(2-tert-butyl-4-methylpentylidene)amino]oxyacetic acid
CID 143400941
2-methyl-2-(4-methylpentan-2-yloxy)butanoic acid
CID 114987810
2,4-dimethyl-2-(4-methylpentan-2-yloxy)pentanoic acid
CID 114991026
tris(prop-2-enoic acid);2,2,3-trimethylpentane
CID 175962971
(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid
CID 12681398
(Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid
CID 88544450
(3Z)-2,4-dimethylhexa-3,5-dienoic acid
CID 131488033
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 20658002
(Z)-5,5-dimethylhex-3-en-2-one
CID 59028439
N-(2,3,3-trimethylbutyl)prop-2-enamide
CID 83142372
5,6,6-trimethylhept-1-en-3-one
CID 114982432
(2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane
CID 166529306

Frequently Asked Questions

What is the IUPAC name of (E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one?
The IUPAC name of (E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one (CID 143777164) is (E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one.
What is the SMILES notation for (E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one?
The canonical SMILES for (E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one is C=C/C(O)=C(\C=C\C(CC(C)C)C(C)(C)C)C(C)=O.
What is the InChIKey of (E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one?
The InChIKey is DTFSBRDRWCSNKC-WXJFLGMWSA-N. The full InChI is InChI=1S/C17H28O2/c1-8-16(19)15(13(4)18)10-9-14(11-12(2)3)17(5,6)7/h8-10,12,14,19H,1,11H2,2-7H3/b10-9+,16-15-.
What are the key properties of (E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one?
(E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one has a molecular weight of 264.41 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one is sourced from PubChem (CID 143777164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).