(1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde

C16H29ClO2Si — CID 135082758

IUPAC(1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
SMILESCC(C)[Si](OC1=CC[C@](Cl)(C=O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C16H29ClO2Si/c1-12(2)20(13(3)4,14(5)6)19-15-7-9-16(17,11-18)10-8-15/h7,11-14H,8-10H2,1-6H3/t16-/m1/s1
InChIKeyJDKZKSUAEZTTKN-MRXNPFEDSA-N
MW316.95 g/mol
LogP5.42
Rot. Bonds6

About (1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde

(1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde (PubChem CID 135082758) has the molecular formula C16H29ClO2Si and a molecular weight of 316.95 g/mol. Its IUPAC name is (1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
PubChem CID135082758
Molecular FormulaC16H29ClO2Si
Molecular Weight316.95 g/mol
Exact Mass316.16
IUPAC Name(1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
SMILESCC(C)[Si](OC1=CC[C@](Cl)(C=O)CC1)(C(C)C)C(C)C
InChIInChI=1S/C16H29ClO2Si/c1-12(2)20(13(3)4,14(5)6)19-15-7-9-16(17,11-18)10-8-15/h7,11-14H,8-10H2,1-6H3/t16-/m1/s1
InChIKeyJDKZKSUAEZTTKN-MRXNPFEDSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.95
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
CID 10913494
(1R)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
CID 134857291
4-Tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde
CID 134992135
4-[(Trimethylsilyl)oxy]cyclohex-3-ene-1-carbaldehyde
CID 11830404
(1S)-4-trimethylsilyloxycyclohex-3-ene-1-carbaldehyde
CID 13398551
(1R)-4-trimethylsilyloxycyclohex-3-ene-1-carbaldehyde
CID 99864574

Frequently Asked Questions

What is the IUPAC name of (1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde (CID 135082758) is (1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde is CC(C)[Si](OC1=CC[C@](Cl)(C=O)CC1)(C(C)C)C(C)C.
What is the InChIKey of (1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde?
The InChIKey is JDKZKSUAEZTTKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H29ClO2Si/c1-12(2)20(13(3)4,14(5)6)19-15-7-9-16(17,11-18)10-8-15/h7,11-14H,8-10H2,1-6H3/t16-/m1/s1.
What are the key properties of (1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde?
(1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde has a molecular weight of 316.95 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-chloro-4-tri(propan-2-yl)silyloxycyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 135082758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).