2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde

C11H18O — CID 163207858

IUPAC2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde
SMILESCC1=C[C@@H](C)[C@@H](C)C[C@H]1CC=O
InChIInChI=1S/C11H18O/c1-8-6-10(3)11(4-5-12)7-9(8)2/h5-6,8-9,11H,4,7H2,1-3H3/t8-,9+,11-/m1/s1
InChIKeyDTOUYCLTVLHBQC-WCABBAIRSA-N
MW166.26 g/mol
LogP2.81
Rot. Bonds2

About 2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde

2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde (PubChem CID 163207858) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde
PubChem CID163207858
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde
SMILESCC1=C[C@@H](C)[C@@H](C)C[C@H]1CC=O
InChIInChI=1S/C11H18O/c1-8-6-10(3)11(4-5-12)7-9(8)2/h5-6,8-9,11H,4,7H2,1-3H3/t8-,9+,11-/m1/s1
InChIKeyDTOUYCLTVLHBQC-WCABBAIRSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6R)-1,3,4,6-tetramethylcyclohexene
CID 173301775
2-(2-methylcyclopent-2-en-1-yl)acetaldehyde
CID 59679584
2-(4-methyl-6-oxopiperidin-2-yl)acetaldehyde
CID 78156492
2-(5-methyl-2,3-dihydro-1H-inden-1-yl)acetaldehyde
CID 105435841
(1R,2S,5R)-2,4-dimethylbicyclo[3.2.1]oct-3-en-6-one
CID 131111028
2-[(3S)-4-methylidene-5-oxooxolan-3-yl]acetaldehyde
CID 141354265
2-(7-methyl-3,4-dihydro-2H-chromen-4-yl)acetaldehyde
CID 87790896
ethane;2-[(2R)-2-methylcyclopentyl]acetaldehyde
CID 143647546
(3R,5S)-5-methyl-3-prop-2-enylpyrrolidin-2-one
CID 55300790
2-[(1R,6R)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetaldehyde
CID 146512482
(6S)-3,5,6-trimethylcyclohexene-1-carbaldehyde
CID 87813943
(2R,3R)-2,3,5-trimethyl-6-prop-2-enyl-3,6-dihydro-2H-pyran
CID 155455525

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde?
The IUPAC name of 2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde (CID 163207858) is 2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde is CC1=C[C@@H](C)[C@@H](C)C[C@H]1CC=O.
What is the InChIKey of 2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde?
The InChIKey is DTOUYCLTVLHBQC-WCABBAIRSA-N. The full InChI is InChI=1S/C11H18O/c1-8-6-10(3)11(4-5-12)7-9(8)2/h5-6,8-9,11H,4,7H2,1-3H3/t8-,9+,11-/m1/s1.
What are the key properties of 2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde?
2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde has a molecular weight of 166.26 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-2,4,5-trimethylcyclohex-2-en-1-yl]acetaldehyde is sourced from PubChem (CID 163207858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).