(3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal

C36H50O3Si — CID 11092915

IUPAC(3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CC=O)CC/C(C)=C/CC/C(C)=C/CCC(C)=O
InChIInChI=1S/C36H50O3Si/c1-29(18-15-19-32(4)38)16-14-17-30(2)24-25-33(26-27-37)31(3)28-39-40(36(5,6)7,34-20-10-8-11-21-34)35-22-12-9-13-23-35/h8-13,17-18,20-23,27,33H,3,14-16,19,24-26,28H2,1-2,4-7H3/b29-18+,30-17+
InChIKeyLTCOEZUKKVWQMR-PEWMYGTDSA-N
MW558.88 g/mol
LogP8.15
Rot. Bonds17

About (3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal

(3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal (PubChem CID 11092915) has the molecular formula C36H50O3Si and a molecular weight of 558.88 g/mol. Its IUPAC name is (3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal.

Molecular Properties

Compound Name(3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal
PubChem CID11092915
Molecular FormulaC36H50O3Si
Molecular Weight558.88 g/mol
Exact Mass558.35
IUPAC Name(3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CC=O)CC/C(C)=C/CC/C(C)=C/CCC(C)=O
InChIInChI=1S/C36H50O3Si/c1-29(18-15-19-32(4)38)16-14-17-30(2)24-25-33(26-27-37)31(3)28-39-40(36(5,6)7,34-20-10-8-11-21-34)35-22-12-9-13-23-35/h8-13,17-18,20-23,27,33H,3,14-16,19,24-26,28H2,1-2,4-7H3/b29-18+,30-17+
InChIKeyLTCOEZUKKVWQMR-PEWMYGTDSA-N
XLogP8.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.88
LogP ≤ 58.15
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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Frequently Asked Questions

What is the IUPAC name of (3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal?
The IUPAC name of (3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal (CID 11092915) is (3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal.
What is the SMILES notation for (3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal?
The canonical SMILES for (3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal is C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CC=O)CC/C(C)=C/CC/C(C)=C/CCC(C)=O.
What is the InChIKey of (3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal?
The InChIKey is LTCOEZUKKVWQMR-PEWMYGTDSA-N. The full InChI is InChI=1S/C36H50O3Si/c1-29(18-15-19-32(4)38)16-14-17-30(2)24-25-33(26-27-37)31(3)28-39-40(36(5,6)7,34-20-10-8-11-21-34)35-22-12-9-13-23-35/h8-13,17-18,20-23,27,33H,3,14-16,19,24-26,28H2,1-2,4-7H3/b29-18+,30-17+.
What are the key properties of (3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal?
(3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal has a molecular weight of 558.88 g/mol, XLogP of 8.15, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6E,10E)-3-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-en-2-yl]-6,10-dimethyl-14-oxopentadeca-6,10-dienal is sourced from PubChem (CID 11092915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).