2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde

C12H22O2 — CID 57151132

IUPAC2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde
SMILESCC(C)C1(C)CCCC(OCC=O)C1
InChIInChI=1S/C12H22O2/c1-10(2)12(3)6-4-5-11(9-12)14-8-7-13/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyQNNNHSQWCVJQKK-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.81
Rot. Bonds4

About 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde

2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde (PubChem CID 57151132) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde.

Molecular Properties

Compound Name2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde
PubChem CID57151132
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde
SMILESCC(C)C1(C)CCCC(OCC=O)C1
InChIInChI=1S/C12H22O2/c1-10(2)12(3)6-4-5-11(9-12)14-8-7-13/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyQNNNHSQWCVJQKK-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-(3-methyl-3-propan-2-ylcyclohexyl)oxypropyl] acetate
CID 91482253
[(3R)-3-methyl-3-propan-2-ylcyclohexyl] acetate
CID 123414870
(3-methyl-3-propan-2-ylcyclohexyl) carbonochloridate
CID 20570511
1-O-methyl 2-O-(3-methyl-3-propan-2-ylcyclohexyl) oxalate
CID 91504117
8-(3-methyl-3-propan-2-ylcyclohexyl)oxy-8-oxooctanoic acid
CID 90777342
trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 124680789
sodium;hydride;(3-methyl-3-propan-2-ylcyclohexyl)oxycarbonyl hydroxymethanesulfonate
CID 173340615
2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethyl 2-hydroxy-4-oxo-4-phenylbutanoate
CID 57223666
3-methyl-3-propan-2-ylcyclohexan-1-amine
CID 19888682
2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
CID 70492567
(3-methyl-3-propan-2-ylcyclohexyl) 2-hydroxybenzoate
CID 54028398
2-(3-methyl-3-propan-2-ylcyclohexyl)oxyethanol;(5-methyl-2-prop-1-en-2-ylcyclohexyl) hydrogen carbonate
CID 68898440

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde?
The IUPAC name of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde (CID 57151132) is 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde.
What is the SMILES notation for 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde?
The canonical SMILES for 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde is CC(C)C1(C)CCCC(OCC=O)C1.
What is the InChIKey of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde?
The InChIKey is QNNNHSQWCVJQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(2)12(3)6-4-5-11(9-12)14-8-7-13/h7,10-11H,4-6,8-9H2,1-3H3.
What are the key properties of 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde?
2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde has a molecular weight of 198.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-3-propan-2-ylcyclohexyl)oxyacetaldehyde is sourced from PubChem (CID 57151132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).