(2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal

C16H28O4Si — CID 134942562

IUPAC(2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/C=C\C=O)CC1OCCO1
InChIInChI=1S/C16H28O4Si/c1-16(2,3)21(4,5)20-14(9-7-6-8-10-17)13-15-18-11-12-19-15/h6-10,14-15H,11-13H2,1-5H3/b8-6-,9-7+/t14-/m1/s1
InChIKeyHJEGJVVIVVSHRQ-FJYJOEHASA-N
MW312.48 g/mol
LogP3.45
Rot. Bonds7

About (2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal

(2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal (PubChem CID 134942562) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is (2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal
PubChem CID134942562
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name(2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal
SMILESCC(C)(C)[Si](C)(C)O[C@H](/C=C/C=C\C=O)CC1OCCO1
InChIInChI=1S/C16H28O4Si/c1-16(2,3)21(4,5)20-14(9-7-6-8-10-17)13-15-18-11-12-19-15/h6-10,14-15H,11-13H2,1-5H3/b8-6-,9-7+/t14-/m1/s1
InChIKeyHJEGJVVIVVSHRQ-FJYJOEHASA-N
XLogP3.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 10335003
(E)-3-[(4S,5S)-5-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 10019300
4-O-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (E)-but-2-enedioate
CID 10582646
4-O-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate
CID 10836852
(E)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enal
CID 11077455
(Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-methoxyethoxymethoxy)hex-2-enal
CID 15658843
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(2-methoxyethoxymethoxy)hex-2-enal
CID 15658844
(E)-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]prop-2-enal
CID 16220610
(2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-9-(1,3-dioxolan-2-yl)nona-2,4-dienal
CID 101492999
4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate
CID 101701051
4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (E)-but-2-enedioate
CID 102398057
4-O-[(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate
CID 102398062

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal?
The IUPAC name of (2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal (CID 134942562) is (2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal.
What is the SMILES notation for (2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal?
The canonical SMILES for (2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal is CC(C)(C)[Si](C)(C)O[C@H](/C=C/C=C\C=O)CC1OCCO1.
What is the InChIKey of (2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal?
The InChIKey is HJEGJVVIVVSHRQ-FJYJOEHASA-N. The full InChI is InChI=1S/C16H28O4Si/c1-16(2,3)21(4,5)20-14(9-7-6-8-10-17)13-15-18-11-12-19-15/h6-10,14-15H,11-13H2,1-5H3/b8-6-,9-7+/t14-/m1/s1.
What are the key properties of (2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal?
(2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal has a molecular weight of 312.48 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxy-7-(1,3-dioxolan-2-yl)hepta-2,4-dienal is sourced from PubChem (CID 134942562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).