(2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal

C27H50O4Si — CID 10874297

IUPAC(2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal
SMILESC/C=C/CCCCCC/C=C(\C=O)C1(CCCO[Si](C)(C)C(C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C27H50O4Si/c1-9-10-11-12-13-14-15-16-18-24(21-28)27(22-29-26(5,6)30-23-27)19-17-20-31-32(7,8)25(2,3)4/h9-10,18,21H,11-17,19-20,22-23H2,1-8H3/b10-9+,24-18+
InChIKeyCDSWKUUJNQTZRO-VYLPMRLUSA-N
MW466.78 g/mol
LogP7.60
Rot. Bonds14

About (2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal

(2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal (PubChem CID 10874297) has the molecular formula C27H50O4Si and a molecular weight of 466.78 g/mol. Its IUPAC name is (2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal.

Molecular Properties

Compound Name(2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal
PubChem CID10874297
Molecular FormulaC27H50O4Si
Molecular Weight466.78 g/mol
Exact Mass466.35
IUPAC Name(2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal
SMILESC/C=C/CCCCCC/C=C(\C=O)C1(CCCO[Si](C)(C)C(C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C27H50O4Si/c1-9-10-11-12-13-14-15-16-18-24(21-28)27(22-29-26(5,6)30-23-27)19-17-20-31-32(7,8)25(2,3)4/h9-10,18,21H,11-17,19-20,22-23H2,1-8H3/b10-9+,24-18+
InChIKeyCDSWKUUJNQTZRO-VYLPMRLUSA-N
XLogP7.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(diethoxymethyl)cyclohexene-1-carbaldehyde
CID 10315366

Frequently Asked Questions

What is the IUPAC name of (2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal?
The IUPAC name of (2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal (CID 10874297) is (2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal.
What is the SMILES notation for (2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal?
The canonical SMILES for (2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal is C/C=C/CCCCCC/C=C(\C=O)C1(CCCO[Si](C)(C)C(C)(C)C)COC(C)(C)OC1.
What is the InChIKey of (2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal?
The InChIKey is CDSWKUUJNQTZRO-VYLPMRLUSA-N. The full InChI is InChI=1S/C27H50O4Si/c1-9-10-11-12-13-14-15-16-18-24(21-28)27(22-29-26(5,6)30-23-27)19-17-20-31-32(7,8)25(2,3)4/h9-10,18,21H,11-17,19-20,22-23H2,1-8H3/b10-9+,24-18+.
What are the key properties of (2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal?
(2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal has a molecular weight of 466.78 g/mol, XLogP of 7.60, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,10E)-2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-yl]dodeca-2,10-dienal is sourced from PubChem (CID 10874297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).