(E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal

C23H42O3Si — CID 10250059

IUPAC(E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)CC(C)C=O
InChIInChI=1S/C23H42O3Si/c1-12-18(4)22(26-27(10,11)23(7,8)9)20(6)21(25)19(5)14-16(2)13-17(3)15-24/h14-15,17,19-20,22H,4,12-13H2,1-3,5-11H3/b16-14+/t17?,19-,20-,22-/m1/s1
InChIKeyZJCQOOYKORPINM-OKZCQCJVSA-N
MW394.67 g/mol
LogP6.36
Rot. Bonds11

About (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal

(E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal (PubChem CID 10250059) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal.

Molecular Properties

Compound Name(E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal
PubChem CID10250059
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name(E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)CC(C)C=O
InChIInChI=1S/C23H42O3Si/c1-12-18(4)22(26-27(10,11)23(7,8)9)20(6)21(25)19(5)14-16(2)13-17(3)15-24/h14-15,17,19-20,22H,4,12-13H2,1-3,5-11H3/b16-14+/t17?,19-,20-,22-/m1/s1
InChIKeyZJCQOOYKORPINM-OKZCQCJVSA-N
XLogP6.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-methylideneoctan-3-one
CID 10265921
methyl (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate
CID 10477470
(E,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4,6-dimethyldec-8-enal
CID 10882441
(12R,13R,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1(14)-en-3-one
CID 11372788
(3S,4R,5S,7R,8E,10E,13R,14Z)-15-iodo-3,5,7,9,13-pentamethyl-4-tri(propan-2-yl)silyloxyheptadeca-8,10,14-trien-6-one
CID 11467680
(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnon-6-en-3-one
CID 11472059
(E,2S,3R,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 25108384
(E,2S,3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-3-triethylsilyloxydec-8-enal
CID 72164491
(E,2S,3S,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 102413098
(5R,6S,7E,9E)-5,7,9-trimethyl-6-triethylsilyloxyundeca-7,9-dien-4-one
CID 134865994
(E,4R,6S,7R,8S)-1-[bromo(tributyl)-lambda5-phosphanyl]-7-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyldec-2-en-5-one
CID 134887262
(8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxododeca-8,10-dienal
CID 134973762

Frequently Asked Questions

What is the IUPAC name of (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal?
The IUPAC name of (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal (CID 10250059) is (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal.
What is the SMILES notation for (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal?
The canonical SMILES for (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal is C=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)CC(C)C=O.
What is the InChIKey of (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal?
The InChIKey is ZJCQOOYKORPINM-OKZCQCJVSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-12-18(4)22(26-27(10,11)23(7,8)9)20(6)21(25)19(5)14-16(2)13-17(3)15-24/h14-15,17,19-20,22H,4,12-13H2,1-3,5-11H3/b16-14+/t17?,19-,20-,22-/m1/s1.
What are the key properties of (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal?
(E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal has a molecular weight of 394.67 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enal is sourced from PubChem (CID 10250059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).