2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde

C18H34O2Si — CID 11162698

IUPAC2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde
SMILESC=C1[C@H](CC=O)CCC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C18H34O2Si/c1-13(2)21(14(3)4,15(5)6)20-18-10-8-9-17(11-12-19)16(18)7/h12-15,17-18H,7-11H2,1-6H3/t17-,18+/m0/s1
InChIKeyBTGZUISJBNYQEF-ZWKOTPCHSA-N
MW310.55 g/mol
LogP5.49
Rot. Bonds7

About 2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde

2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde (PubChem CID 11162698) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is 2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde
PubChem CID11162698
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde
SMILESC=C1[C@H](CC=O)CCC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C18H34O2Si/c1-13(2)21(14(3)4,15(5)6)20-18-10-8-9-17(11-12-19)16(18)7/h12-15,17-18H,7-11H2,1-6H3/t17-,18+/m0/s1
InChIKeyBTGZUISJBNYQEF-ZWKOTPCHSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.49
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[Tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexane-1-carbaldehyde
CID 135036631
2-[(1S,2R,4R)-2-methyl-6-methylidene-4-triethylsilyloxycyclohexyl]acetaldehyde
CID 164676102
Cyclohexanone, 2-methyl-5-[1-(t-butyldimethylsilyloxymethyl)ethenyl]-
CID 554858
(3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal
CID 71490042
trans-(3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-methylidenecyclohexan-1-one
CID 59264418
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4-methylidenecyclohexan-1-one
CID 67765227
(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 10858982
1-[(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2-methylidenecyclohexyl]-3-methylbutan-2-one
CID 11089062
2-[(1S,3R,5R)-5-methyl-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde
CID 11198127
(3S,5S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal
CID 11338982
2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetic acid
CID 11484212
(2R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 11808160

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde?
The IUPAC name of 2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde (CID 11162698) is 2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde?
The canonical SMILES for 2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde is C=C1[C@H](CC=O)CCC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde?
The InChIKey is BTGZUISJBNYQEF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-13(2)21(14(3)4,15(5)6)20-18-10-8-9-17(11-12-19)16(18)7/h12-15,17-18H,7-11H2,1-6H3/t17-,18+/m0/s1.
What are the key properties of 2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde?
2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde has a molecular weight of 310.55 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-2-methylidene-3-tri(propan-2-yl)silyloxycyclohexyl]acetaldehyde is sourced from PubChem (CID 11162698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).