acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane

C15H28O2 — CID 143295928

IUPACacetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane
SMILESCC=O.CCCCOCC1CCC2(C)CC2C1
InChIInChI=1S/C13H24O.C2H4O/c1-3-4-7-14-10-11-5-6-13(2)9-12(13)8-11;1-2-3/h11-12H,3-10H2,1-2H3;2H,1H3
InChIKeyMRYQXGDLYUDICN-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.83
Rot. Bonds5

About acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane

acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane (PubChem CID 143295928) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Nameacetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane
PubChem CID143295928
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Nameacetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane
SMILESCC=O.CCCCOCC1CCC2(C)CC2C1
InChIInChI=1S/C13H24O.C2H4O/c1-3-4-7-14-10-11-5-6-13(2)9-12(13)8-11;1-2-3/h11-12H,3-10H2,1-2H3;2H,1H3
InChIKeyMRYQXGDLYUDICN-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane
CID 143374513
5-heptyl-1-methylbicyclo[5.1.0]octane
CID 143295924
2-ethylhexyl 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143295957
acetaldehyde;1-butoxybutane;propanal
CID 174934477
1-methyl-4-[2-[3-[1-(1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl)propan-2-yloxy]propoxy]ethyl]bicyclo[4.1.0]heptane
CID 143428416
[2-methyl-5-(6-methyl-3-bicyclo[4.1.0]heptanyl)-2-[(6-methyl-3-bicyclo[4.1.0]heptanyl)methoxymethyl]pentyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374677
dodecoxymethylcyclopropane;methane;tetradecoxymethylcyclopropane;tridecoxymethylcyclopropane
CID 161458556
3-(butoxymethyl)-1-ethylazetidine
CID 155411506
(1R,4S)-N-[2-(cyclopropylmethoxy)ethyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113302658
1-(butoxymethoxy)adamantane
CID 11310968
(6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 89244231
(2R,3R)-2-(butoxymethyl)oxolane-3-carbaldehyde
CID 171770434

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane?
The IUPAC name of acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane (CID 143295928) is acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane.
What is the SMILES notation for acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane?
The canonical SMILES for acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane is CC=O.CCCCOCC1CCC2(C)CC2C1.
What is the InChIKey of acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane?
The InChIKey is MRYQXGDLYUDICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O.C2H4O/c1-3-4-7-14-10-11-5-6-13(2)9-12(13)8-11;1-2-3/h11-12H,3-10H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane?
acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane has a molecular weight of 240.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane is sourced from PubChem (CID 143295928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).