(2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal

C25H43IO2Si — CID 66552631

IUPAC(2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal
SMILESC/C(=C/C=O)CC/C=C(\C)CC[C@](C)(C#CI)[C@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43IO2Si/c1-21(11-10-12-22(2)14-19-27)13-16-25(7,17-18-26)23(3)15-20-28-29(8,9)24(4,5)6/h11,14,19,23H,10,12-13,15-16,20H2,1-9H3/b21-11+,22-14-/t23-,25-/m1/s1
InChIKeyDPXBZMYHPAPZLS-VHXSGJIISA-N
MW530.61 g/mol
LogP8.09
Rot. Bonds12

About (2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal

(2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal (PubChem CID 66552631) has the molecular formula C25H43IO2Si and a molecular weight of 530.61 g/mol. Its IUPAC name is (2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal.

Molecular Properties

Compound Name(2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal
PubChem CID66552631
Molecular FormulaC25H43IO2Si
Molecular Weight530.61 g/mol
Exact Mass530.21
IUPAC Name(2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal
SMILESC/C(=C/C=O)CC/C=C(\C)CC[C@](C)(C#CI)[C@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43IO2Si/c1-21(11-10-12-22(2)14-19-27)13-16-25(7,17-18-26)23(3)15-20-28-29(8,9)24(4,5)6/h11,14,19,23H,10,12-13,15-16,20H2,1-9H3/b21-11+,22-14-/t23-,25-/m1/s1
InChIKeyDPXBZMYHPAPZLS-VHXSGJIISA-N
XLogP8.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal with MolForge

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Launch Full Analysis

Related Compounds

(Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-methylhex-2-enal
CID 42611333
tert-butyl-[(3R,4S,7E,11Z)-4-ethynyl-13-[(4-methoxyphenyl)methoxy]-3,4,7,11-tetramethyltrideca-7,11-dienoxy]-dimethylsilane
CID 66552630
tert-butyl-dimethyl-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)silane
CID 85403077
2-acetyl-10-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyldeca-4,8-dienoic acid
CID 88524635
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pentanal
CID 88571352
(E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-4-enal
CID 10466927
tert-butyl-[(2E,6E)-8-chloro-2,6-dimethylocta-2,6-dienoxy]-dimethylsilane
CID 10979583
tert-butyl-[(2E,6Z,10E)-7-[di(propan-2-yloxy)methyl]-3,11,15-trimethylhexadeca-2,6,10,14-tetraenoxy]-dimethylsilane
CID 10768316
methyl (6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11-dimethyldodeca-6,10-dienoate
CID 14805432
(Z,5R)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,5-diol
CID 53255144
13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal
CID 173348551
3,7-dimethylocta-2,6-dienal
CID 8843

Frequently Asked Questions

What is the IUPAC name of (2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal?
The IUPAC name of (2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal (CID 66552631) is (2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal.
What is the SMILES notation for (2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal?
The canonical SMILES for (2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal is C/C(=C/C=O)CC/C=C(\C)CC[C@](C)(C#CI)[C@H](C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal?
The InChIKey is DPXBZMYHPAPZLS-VHXSGJIISA-N. The full InChI is InChI=1S/C25H43IO2Si/c1-21(11-10-12-22(2)14-19-27)13-16-25(7,17-18-26)23(3)15-20-28-29(8,9)24(4,5)6/h11,14,19,23H,10,12-13,15-16,20H2,1-9H3/b21-11+,22-14-/t23-,25-/m1/s1.
What are the key properties of (2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal?
(2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal has a molecular weight of 530.61 g/mol, XLogP of 8.09, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E,10S,11R)-13-[tert-butyl(dimethyl)silyl]oxy-10-(2-iodoethynyl)-3,7,10,11-tetramethyltrideca-2,6-dienal is sourced from PubChem (CID 66552631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).