(1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde

C12H20O2 — CID 140649409

IUPAC(1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde
SMILESC[C@H]1CC[C@H](C(C)(C)C=O)[C@@H](C=O)C1
InChIInChI=1S/C12H20O2/c1-9-4-5-11(10(6-9)7-13)12(2,3)8-14/h7-11H,4-6H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyGRZWLKLUMXNQOW-AXFHLTTASA-N
MW196.29 g/mol
LogP2.46
Rot. Bonds3

About (1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde

(1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde (PubChem CID 140649409) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde
PubChem CID140649409
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde
SMILESC[C@H]1CC[C@H](C(C)(C)C=O)[C@@H](C=O)C1
InChIInChI=1S/C12H20O2/c1-9-4-5-11(10(6-9)7-13)12(2,3)8-14/h7-11H,4-6H2,1-3H3/t9-,10+,11-/m0/s1
InChIKeyGRZWLKLUMXNQOW-AXFHLTTASA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.46
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

(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexane-1-carbaldehyde
CID 10514464
2-methyl-5-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde
CID 121460763
2-acetyl-5-methylcyclohexane-1-carbaldehyde
CID 89425766
2-tert-butylcyclobutane-1-carbaldehyde
CID 123563535
(3S)-3-methylcyclopentane-1-carbaldehyde
CID 59953230
2-(3,4-dimethylcyclohexyl)-2-methylpropanal
CID 130743501
trans-(1S,2R)-2-(2-methylsulfonylpropan-2-yl)cyclopropane-1-carbaldehyde
CID 125425514
2-(2,3-dimethylbutan-2-yl)-5-methylcyclohexan-1-ol
CID 64766518
(1S,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 92529738
(1R,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 68635053
(E)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]prop-2-enal
CID 131236652
trans-(1R,2S)-2-(2-pyrrolidin-1-ylpropan-2-yl)cyclopropane-1-carbaldehyde
CID 125425363

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde?
The IUPAC name of (1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde (CID 140649409) is (1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for (1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde?
The canonical SMILES for (1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde is C[C@H]1CC[C@H](C(C)(C)C=O)[C@@H](C=O)C1.
What is the InChIKey of (1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde?
The InChIKey is GRZWLKLUMXNQOW-AXFHLTTASA-N. The full InChI is InChI=1S/C12H20O2/c1-9-4-5-11(10(6-9)7-13)12(2,3)8-14/h7-11H,4-6H2,1-3H3/t9-,10+,11-/m0/s1.
What are the key properties of (1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde?
(1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde has a molecular weight of 196.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-5-methyl-2-(2-methyl-1-oxopropan-2-yl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 140649409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).