cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde

C12H20O — CID 125425458

IUPACcis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde
SMILESCC[C@@H]1CCCC[C@@H]1[C@@H]1C[C@@H]1C=O
InChIInChI=1S/C12H20O/c1-2-9-5-3-4-6-11(9)12-7-10(12)8-13/h8-12H,2-7H2,1H3/t9-,10-,11+,12-/m1/s1
InChIKeyHFVCLAQVAWZUQZ-WISYIIOYSA-N
MW180.29 g/mol
LogP3.04
Rot. Bonds3

About cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde

cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde (PubChem CID 125425458) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde
PubChem CID125425458
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Namecis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde
SMILESCC[C@@H]1CCCC[C@@H]1[C@@H]1C[C@@H]1C=O
InChIInChI=1S/C12H20O/c1-2-9-5-3-4-6-11(9)12-7-10(12)8-13/h8-12H,2-7H2,1H3/t9-,10-,11+,12-/m1/s1
InChIKeyHFVCLAQVAWZUQZ-WISYIIOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-ethylcyclohexyl)cyclohexyl]methyl]ethanamine
CID 81027467
2-(2-ethylcyclohexyl)cycloheptan-1-amine
CID 63861150
1-chloro-2-(2-ethylcyclohexyl)cyclohexane
CID 63861688
(1S,4aR,8aR)-1-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 165360268
trans-(1S,2R)-2-cyclohexylcyclopropane-1-carbaldehyde
CID 11423697
4-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-amine
CID 164599276
1,5-diethyl-3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 153303896
CID 160611346
CID 160611346
N-[[2-(2-ethylcyclohexyl)cycloheptyl]methyl]-2-methylpropan-1-amine
CID 81033141
1-(3-bromo-2-methylcyclopentyl)-2-ethylcyclohexane
CID 64908387
2-(2-ethylcyclohexyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020736
3-(2-ethylcyclohexyl)azetidine
CID 130510818

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde?
The IUPAC name of cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde (CID 125425458) is cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde.
What is the SMILES notation for cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde?
The canonical SMILES for cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde is CC[C@@H]1CCCC[C@@H]1[C@@H]1C[C@@H]1C=O.
What is the InChIKey of cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde?
The InChIKey is HFVCLAQVAWZUQZ-WISYIIOYSA-N. The full InChI is InChI=1S/C12H20O/c1-2-9-5-3-4-6-11(9)12-7-10(12)8-13/h8-12H,2-7H2,1H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde?
cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde has a molecular weight of 180.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[(1S,2R)-2-ethylcyclohexyl]cyclopropane-1-carbaldehyde is sourced from PubChem (CID 125425458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).