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

C23H42O4Si — CID 10001629

IUPAC(E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@@H](C)C(=O)O
InChIInChI=1S/C23H42O4Si/c1-12-16(3)21(27-28(10,11)23(7,8)9)19(6)20(24)17(4)13-15(2)14-18(5)22(25)26/h13,17-19,21H,3,12,14H2,1-2,4-11H3,(H,25,26)/b15-13+/t17-,18-,19-,21-/m1/s1
InChIKeyIGSIPNDFAZACJD-SHSVCAHGSA-N
MW410.67 g/mol
LogP6.24
Rot. Bonds11

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

(E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid (PubChem CID 10001629) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid.

Molecular Properties

Compound Name(E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid
PubChem CID10001629
Molecular FormulaC23H42O4Si
Molecular Weight410.67 g/mol
Exact Mass410.29
IUPAC Name(E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid
SMILESC=C(CC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C(=O)[C@H](C)/C=C(\C)C[C@@H](C)C(=O)O
InChIInChI=1S/C23H42O4Si/c1-12-16(3)21(27-28(10,11)23(7,8)9)19(6)20(24)17(4)13-15(2)14-18(5)22(25)26/h13,17-19,21H,3,12,14H2,1-2,4-11H3,(H,25,26)/b15-13+/t17-,18-,19-,21-/m1/s1
InChIKeyIGSIPNDFAZACJD-SHSVCAHGSA-N
XLogP6.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid?
The IUPAC name of (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid (CID 10001629) is (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid.
What is the SMILES notation for (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid?
The canonical SMILES for (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid 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)C[C@@H](C)C(=O)O.
What is the InChIKey of (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid?
The InChIKey is IGSIPNDFAZACJD-SHSVCAHGSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-12-16(3)21(27-28(10,11)23(7,8)9)19(6)20(24)17(4)13-15(2)14-18(5)22(25)26/h13,17-19,21H,3,12,14H2,1-2,4-11H3,(H,25,26)/b15-13+/t17-,18-,19-,21-/m1/s1.
What are the key properties of (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid?
(E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid has a molecular weight of 410.67 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoic acid is sourced from PubChem (CID 10001629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).