(3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one

C19H34O2Si — CID 11809458

IUPAC(3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one
SMILESC/C=C/C=C/CCCC(=O)/C=C\C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O2Si/c1-8-9-10-11-12-13-14-18(20)16-15-17(2)21-22(6,7)19(3,4)5/h8-11,15-17H,12-14H2,1-7H3/b9-8+,11-10+,16-15-
InChIKeyGQHJGCNVJVPVFG-QYYBLNBJSA-N
MW322.56 g/mol
LogP5.82
Rot. Bonds9

About (3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one

(3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one (PubChem CID 11809458) has the molecular formula C19H34O2Si and a molecular weight of 322.56 g/mol. Its IUPAC name is (3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one.

Molecular Properties

Compound Name(3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one
PubChem CID11809458
Molecular FormulaC19H34O2Si
Molecular Weight322.56 g/mol
Exact Mass322.23
IUPAC Name(3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one
SMILESC/C=C/C=C/CCCC(=O)/C=C\C(C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O2Si/c1-8-9-10-11-12-13-14-18(20)16-15-17(2)21-22(6,7)19(3,4)5/h8-11,15-17H,12-14H2,1-7H3/b9-8+,11-10+,16-15-
InChIKeyGQHJGCNVJVPVFG-QYYBLNBJSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one
CID 10911273
(4S)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-one
CID 11096317
(9s,5z,7e)-9-t-Butyldimethylsilyloxy-5,7-decadienal
CID 129706388
2-Cyclohexen-1-one, 4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-
CID 11345167
(3R,6Z,12E,14E)-1,3-bis(trimethylsilyloxy)hexadeca-6,12,14-trien-8-one
CID 11361896
(4E,8E,12E)-5,9-dimethyl-2-methylidene-14-tri(propan-2-yl)silyloxypentadeca-4,8,12,14-tetraenal
CID 11575596
(4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one
CID 23726369
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-prop-1-enyl]cyclohex-2-en-1-one
CID 46919446
(3E,5E)-6-methyl-7-tri(propan-2-yl)silyloxyhepta-3,5-dien-2-one
CID 102109295
(9s,5e,7e)-9-t-Butyldimethylsilyloxy-5,7-decadienal
CID 129706211
(7E)-9-[tert-butyl(dimethyl)silyl]oxy-7,11-dimethyldodeca-1,7,9,10-tetraen-3-one
CID 134885224
(7E)-9-[tert-butyl(dimethyl)silyl]oxy-2,11-dimethyldodeca-1,7,9,10-tetraen-3-one
CID 135049523

Frequently Asked Questions

What is the IUPAC name of (3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one?
The IUPAC name of (3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one (CID 11809458) is (3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one.
What is the SMILES notation for (3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one?
The canonical SMILES for (3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one is C/C=C/C=C/CCCC(=O)/C=C\C(C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one?
The InChIKey is GQHJGCNVJVPVFG-QYYBLNBJSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-8-9-10-11-12-13-14-18(20)16-15-17(2)21-22(6,7)19(3,4)5/h8-11,15-17H,12-14H2,1-7H3/b9-8+,11-10+,16-15-.
What are the key properties of (3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one?
(3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one has a molecular weight of 322.56 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,9E,11E)-2-[tert-butyl(dimethyl)silyl]oxytrideca-3,9,11-trien-5-one is sourced from PubChem (CID 11809458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).