acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone

C12H22O2 — CID 21325815

IUPACacetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone
SMILESCC(=O)C1CCCC(C)(C)C1.CC=O
InChIInChI=1S/C10H18O.C2H4O/c1-8(11)9-5-4-6-10(2,3)7-9;1-2-3/h9H,4-7H2,1-3H3;2H,1H3
InChIKeyHHCAVSALRMIUKL-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.00
Rot. Bonds1

About acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone

acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone (PubChem CID 21325815) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Nameacetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone
PubChem CID21325815
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameacetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone
SMILESCC(=O)C1CCCC(C)(C)C1.CC=O
InChIInChI=1S/C10H18O.C2H4O/c1-8(11)9-5-4-6-10(2,3)7-9;1-2-3/h9H,4-7H2,1-3H3;2H,1H3
InChIKeyHHCAVSALRMIUKL-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.00
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

acetaldehyde;1-cyclohexylethanone;ethane
CID 145408304
1-(3,3-dimethylcyclohexyl)butan-1-one
CID 21325814
3,3,5,5-tetramethylcyclooctane-1-carbonyl chloride
CID 123734463
5,5-dimethylcyclooctane-1-carbohydrazide
CID 134203092
3,3-dimethylcyclohexan-1-amine;formamide
CID 174943112
4-[1-(3,3-dimethylcyclohexyl)ethylidene]cyclohex-2-en-1-one
CID 71428155
5-(3,3-dimethylcyclohexyl)pent-4-en-2-one
CID 69492598
3,3-dimethylcyclopentane-1-carboxamide
CID 58806265
1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone
CID 170439862
1-[(1S,1'R,2R,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone
CID 170439845
1-[4-[(1-methylcyclobutyl)methyl]cyclohexyl]ethanone
CID 130192513
2,6,6-trimethylcycloheptane-1-carboxamide
CID 86737466

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone?
The IUPAC name of acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone (CID 21325815) is acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone.
What is the SMILES notation for acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone?
The canonical SMILES for acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone is CC(=O)C1CCCC(C)(C)C1.CC=O.
What is the InChIKey of acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone?
The InChIKey is HHCAVSALRMIUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C2H4O/c1-8(11)9-5-4-6-10(2,3)7-9;1-2-3/h9H,4-7H2,1-3H3;2H,1H3.
What are the key properties of acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone?
acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone has a molecular weight of 198.31 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-(3,3-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 21325815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).