3-(1,4-dimethylcyclohexyl)propanal

C11H20O — CID 167495572

IUPAC3-(1,4-dimethylcyclohexyl)propanal
SMILESCC1CCC(C)(CCC=O)CC1
InChIInChI=1S/C11H20O/c1-10-4-7-11(2,8-5-10)6-3-9-12/h9-10H,3-8H2,1-2H3
InChIKeyWTYFYISGXJHABM-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.18
Rot. Bonds3

About 3-(1,4-dimethylcyclohexyl)propanal

3-(1,4-dimethylcyclohexyl)propanal (PubChem CID 167495572) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-(1,4-dimethylcyclohexyl)propanal.

Molecular Properties

Compound Name3-(1,4-dimethylcyclohexyl)propanal
PubChem CID167495572
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3-(1,4-dimethylcyclohexyl)propanal
SMILESCC1CCC(C)(CCC=O)CC1
InChIInChI=1S/C11H20O/c1-10-4-7-11(2,8-5-10)6-3-9-12/h9-10H,3-8H2,1-2H3
InChIKeyWTYFYISGXJHABM-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.18
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

3-(1-methylcyclopropyl)propanal
CID 22421116
3-(1-methyl-4-propan-2-ylcyclohexyl)propanal
CID 87383202
2-(1-ethenyl-4-methylcyclohexyl)acetaldehyde
CID 130026349
9-[3-methyl-1-(9-oxononyl)cyclopentyl]nonanal
CID 161307908
3-(3,6-dimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanal
CID 20523395
2-(1-amino-4-methylcyclohexyl)acetaldehyde
CID 167728630
2-[2-(1,4-dimethylcyclohexyl)ethoxy]ethanol
CID 175232857
3-(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl)propanal
CID 177223499
3-[(1S,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]propanal
CID 23228573
1-ethyl-1,4-dimethylcycloheptane
CID 91266372
3-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)propanal
CID 10632335
3-(1,4-dimethylcyclohex-3-en-1-yl)propanal
CID 156870344

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylcyclohexyl)propanal?
The IUPAC name of 3-(1,4-dimethylcyclohexyl)propanal (CID 167495572) is 3-(1,4-dimethylcyclohexyl)propanal.
What is the SMILES notation for 3-(1,4-dimethylcyclohexyl)propanal?
The canonical SMILES for 3-(1,4-dimethylcyclohexyl)propanal is CC1CCC(C)(CCC=O)CC1.
What is the InChIKey of 3-(1,4-dimethylcyclohexyl)propanal?
The InChIKey is WTYFYISGXJHABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-10-4-7-11(2,8-5-10)6-3-9-12/h9-10H,3-8H2,1-2H3.
What are the key properties of 3-(1,4-dimethylcyclohexyl)propanal?
3-(1,4-dimethylcyclohexyl)propanal has a molecular weight of 168.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylcyclohexyl)propanal is sourced from PubChem (CID 167495572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).