2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde

C15H24O3 — CID 134860112

IUPAC2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde
SMILESCC(C)(C)O[C@H]1CCC/C(=C/C=O)[C@]1(C)CC=O
InChIInChI=1S/C15H24O3/c1-14(2,3)18-13-7-5-6-12(8-10-16)15(13,4)9-11-17/h8,10-11,13H,5-7,9H2,1-4H3/b12-8-/t13-,15-/m0/s1
InChIKeyWZAVVIGAMMZODC-QFGWSVGLSA-N
MW252.35 g/mol
LogP3.07
Rot. Bonds4

About 2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde

2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde (PubChem CID 134860112) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde
PubChem CID134860112
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde
SMILESCC(C)(C)O[C@H]1CCC/C(=C/C=O)[C@]1(C)CC=O
InChIInChI=1S/C15H24O3/c1-14(2,3)18-13-7-5-6-12(8-10-16)15(13,4)9-11-17/h8,10-11,13H,5-7,9H2,1-4H3/b12-8-/t13-,15-/m0/s1
InChIKeyWZAVVIGAMMZODC-QFGWSVGLSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde?
The IUPAC name of 2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde (CID 134860112) is 2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde is CC(C)(C)O[C@H]1CCC/C(=C/C=O)[C@]1(C)CC=O.
What is the InChIKey of 2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde?
The InChIKey is WZAVVIGAMMZODC-QFGWSVGLSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2,3)18-13-7-5-6-12(8-10-16)15(13,4)9-11-17/h8,10-11,13H,5-7,9H2,1-4H3/b12-8-/t13-,15-/m0/s1.
What are the key properties of 2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde?
2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde has a molecular weight of 252.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde is sourced from PubChem (CID 134860112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).