(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid

C18H32O4Si — CID 134841707

IUPAC(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid
SMILESC/C(C=O)=C/[C@@H](C)[C@H](/C=C(\C)CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O4Si/c1-13(11-17(20)21)10-16(15(3)9-14(2)12-19)22-23(7,8)18(4,5)6/h9-10,12,15-16H,11H2,1-8H3,(H,20,21)/b13-10+,14-9-/t15-,16+/m1/s1
InChIKeyMANSJPDPPMEYMU-KPDKVZNASA-N
MW340.54 g/mol
LogP4.58
Rot. Bonds8

About (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid

(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid (PubChem CID 134841707) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid.

Molecular Properties

Compound Name(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid
PubChem CID134841707
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Name(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid
SMILESC/C(C=O)=C/[C@@H](C)[C@H](/C=C(\C)CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O4Si/c1-13(11-17(20)21)10-16(15(3)9-14(2)12-19)22-23(7,8)18(4,5)6/h9-10,12,15-16H,11H2,1-8H3,(H,20,21)/b13-10+,14-9-/t15-,16+/m1/s1
InChIKeyMANSJPDPPMEYMU-KPDKVZNASA-N
XLogP4.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-9-ethoxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid
CID 134841662
(3E,5R,6R,7Z,9Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8,10-tetramethyldodeca-3,7,9,11-tetraenoic acid
CID 134841708
(2Z,4R,5R,6E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,7-trimethylnona-2,6-dienal
CID 135036509
(5S)-2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 56978926
2-Methyl-6-tri(propan-2-yloxy)silylhex-2-enoic acid
CID 57034804
(E)-2-methyl-6-tri(propan-2-yloxy)silylhex-2-enoic acid
CID 87648980
(E,5S)-2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 87986315
2-Methyl-5-tributylsilyloxyhex-2-enoic acid
CID 90717295
(7S,8S)-2-ethyl-3,7-dimethyl-8-triethylsilyloxydeca-2,5-dienoic acid
CID 173033160
2-Methyl-4-tri(propan-2-yloxy)silylhex-2-enoic acid
CID 173219931
(Z)-6-[(1S,2S)-2-[(1E,3S,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxyundeca-1,5,8-trienyl]-5-oxocyclopent-3-en-1-yl]hex-4-enoic acid
CID 24178570
methyl (4E,6S,8E)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-10-oxodeca-4,8-dienoate
CID 44254448

Frequently Asked Questions

What is the IUPAC name of (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid?
The IUPAC name of (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid (CID 134841707) is (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid.
What is the SMILES notation for (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid?
The canonical SMILES for (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid is C/C(C=O)=C/[C@@H](C)[C@H](/C=C(\C)CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid?
The InChIKey is MANSJPDPPMEYMU-KPDKVZNASA-N. The full InChI is InChI=1S/C18H32O4Si/c1-13(11-17(20)21)10-16(15(3)9-14(2)12-19)22-23(7,8)18(4,5)6/h9-10,12,15-16H,11H2,1-8H3,(H,20,21)/b13-10+,14-9-/t15-,16+/m1/s1.
What are the key properties of (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid?
(3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid has a molecular weight of 340.54 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6R,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3,6,8-trimethyl-9-oxonona-3,7-dienoic acid is sourced from PubChem (CID 134841707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).