2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde

C11H18O — CID 15001755

IUPAC2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde
SMILESCC1=CCC(CC=O)C(C)(C)C1
InChIInChI=1S/C11H18O/c1-9-4-5-10(6-7-12)11(2,3)8-9/h4,7,10H,5-6,8H2,1-3H3
InChIKeyNWDMCIXTDCIBAQ-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.96
Rot. Bonds2

About 2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde

2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde (PubChem CID 15001755) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde
PubChem CID15001755
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde
SMILESCC1=CCC(CC=O)C(C)(C)C1
InChIInChI=1S/C11H18O/c1-9-4-5-10(6-7-12)11(2,3)8-9/h4,7,10H,5-6,8H2,1-3H3
InChIKeyNWDMCIXTDCIBAQ-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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

(4S)-1,4,5,5-tetramethylcyclohexene
CID 145469931
2-[2,2,3-tris(methylamino)cyclopent-3-en-1-yl]acetaldehyde
CID 174425374
2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde;2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde;(1R,4S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane;(1S,4R,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 157344386
methyl 3-[(4R)-5,5-dimethyl-4-(2-oxoethyl)cyclopenten-1-yl]-2-methylpropanoate
CID 15463300
(Z)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enal
CID 25004180
(2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal
CID 87758998
3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal
CID 130643882
2-(2,2,3-trimethylcyclopentyl)acetaldehyde
CID 22414255
(E)-2-ethyl-4-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 87757907
2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 57290420
2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde
CID 550356
3-methylcyclopent-3-ene-1,1-dicarbaldehyde
CID 89079539

Frequently Asked Questions

What is the IUPAC name of 2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde?
The IUPAC name of 2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde (CID 15001755) is 2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde.
What is the SMILES notation for 2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde?
The canonical SMILES for 2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde is CC1=CCC(CC=O)C(C)(C)C1.
What is the InChIKey of 2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde?
The InChIKey is NWDMCIXTDCIBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-9-4-5-10(6-7-12)11(2,3)8-9/h4,7,10H,5-6,8H2,1-3H3.
What are the key properties of 2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde?
2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde has a molecular weight of 166.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde is sourced from PubChem (CID 15001755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).