(3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one

C18H34O2Si — CID 134852710

IUPAC(3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one
SMILESC/C=C(C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(C)=O
InChIInChI=1S/C18H34O2Si/c1-11-13(2)12-14(3)17(15(4)16(5)19)20-21(9,10)18(6,7)8/h11-12,15,17H,1-10H3/b13-11+,14-12+/t15-,17+/m0/s1
InChIKeyMIRZFRXEPQCLKF-QJCKXAQXSA-N
MW310.55 g/mol
LogP5.51
Rot. Bonds6

About (3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one

(3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one (PubChem CID 134852710) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one.

Molecular Properties

Compound Name(3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one
PubChem CID134852710
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one
SMILESC/C=C(C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(C)=O
InChIInChI=1S/C18H34O2Si/c1-11-13(2)12-14(3)17(15(4)16(5)19)20-21(9,10)18(6,7)8/h11-12,15,17H,1-10H3/b13-11+,14-12+/t15-,17+/m0/s1
InChIKeyMIRZFRXEPQCLKF-QJCKXAQXSA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R,3S,4R,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyldeca-6,8-dienal
CID 71546754
(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-methylcyclopent-2-en-1-one
CID 11149438
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one
CID 11472059
(4R,5S)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-methyl-4-triethylsilyloxycyclopent-2-en-1-one
CID 11581069
(1Z,3E,5R,6S,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,6,8-trimethylhexadeca-1,3,8,10,15-pentaen-7-one
CID 16757211
(4S,7E,9S)-2,4,8-trimethyl-6-methylidene-9-triethylsilyloxyundeca-1,7-dien-3-one
CID 23726369
(3R,4R,5E,7E)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dien-2-one
CID 44254365
(2S,3S,4E,6E)-2,4,6-trimethyl-3-triethylsilyloxyocta-4,6-dienal
CID 56968569
(5R,6S,7E,9E)-5,7,9-trimethyl-6-triethylsilyloxyundeca-7,9-dien-4-one
CID 134865994
(2R,3S,4E,6E)-2,4,6-trimethyl-3-triethylsilyloxyocta-4,6-dienal
CID 135037209
3-[Tert-butyl(dimethyl)silyl]oxy-2,4-dimethyldeca-6,8-dienal
CID 78106853
(6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-methyldodeca-2,8,10-trien-4-one
CID 139641800

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one?
The IUPAC name of (3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one (CID 134852710) is (3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one.
What is the SMILES notation for (3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one?
The canonical SMILES for (3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one is C/C=C(C)/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(C)=O.
What is the InChIKey of (3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one?
The InChIKey is MIRZFRXEPQCLKF-QJCKXAQXSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-11-13(2)12-14(3)17(15(4)16(5)19)20-21(9,10)18(6,7)8/h11-12,15,17H,1-10H3/b13-11+,14-12+/t15-,17+/m0/s1.
What are the key properties of (3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one?
(3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one has a molecular weight of 310.55 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5E,7E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnona-5,7-dien-2-one is sourced from PubChem (CID 134852710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).