2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde

C14H22O3 — CID 134841645

IUPAC2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde
SMILESCC(C)(C)O[C@H]1CC/C(=C/C=O)[C@]1(C)CC=O
InChIInChI=1S/C14H22O3/c1-13(2,3)17-12-6-5-11(7-9-15)14(12,4)8-10-16/h7,9-10,12H,5-6,8H2,1-4H3/b11-7-/t12-,14-/m0/s1
InChIKeyFINGGHYZXOQMBD-YBWWQLIBSA-N
MW238.33 g/mol
LogP2.68
Rot. Bonds4

About 2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde

2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde (PubChem CID 134841645) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde
PubChem CID134841645
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde
SMILESCC(C)(C)O[C@H]1CC/C(=C/C=O)[C@]1(C)CC=O
InChIInChI=1S/C14H22O3/c1-13(2,3)17-12-6-5-11(7-9-15)14(12,4)8-10-16/h7,9-10,12H,5-6,8H2,1-4H3/b11-7-/t12-,14-/m0/s1
InChIKeyFINGGHYZXOQMBD-YBWWQLIBSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.68
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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Related Compounds

rel-(1R,7aR)-1-(1,1-Dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-5H-inden-5-one
CID 11127889
5H-Inden-5-one,1-dimethylethoxy)-1,2,3,6,7,7a-hexahydro-7a-methyl-, trans-
CID 317810
2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde
CID 134860112
(1R,7aR)-1-(tert-butoxy)-7a-methyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-one
CID 12560820
(1R,7aR)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22791076
(2S,7aS)-7a-methyl-2-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 22799334
(1S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 24806185
(1R)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 70139878
1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 70568323
1-ethoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 91571723
(1R,7aR)-1-butoxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 118186693
3-(2-Ethoxy-4-oxocyclopentyl)but-2-enal
CID 139608717

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde?
The IUPAC name of 2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde (CID 134841645) is 2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde is CC(C)(C)O[C@H]1CC/C(=C/C=O)[C@]1(C)CC=O.
What is the InChIKey of 2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde?
The InChIKey is FINGGHYZXOQMBD-YBWWQLIBSA-N. The full InChI is InChI=1S/C14H22O3/c1-13(2,3)17-12-6-5-11(7-9-15)14(12,4)8-10-16/h7,9-10,12H,5-6,8H2,1-4H3/b11-7-/t12-,14-/m0/s1.
What are the key properties of 2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde?
2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde has a molecular weight of 238.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde is sourced from PubChem (CID 134841645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).