3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal

C11H18O2 — CID 173426251

IUPAC3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal
SMILESCC1(C)CC1C=CCOCCC=O
InChIInChI=1S/C11H18O2/c1-11(2)9-10(11)5-3-7-13-8-4-6-12/h3,5-6,10H,4,7-9H2,1-2H3
InChIKeySSGGUZFXJRBMOP-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.19
Rot. Bonds6

About 3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal

3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal (PubChem CID 173426251) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal.

Molecular Properties

Compound Name3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal
PubChem CID173426251
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal
SMILESCC1(C)CC1C=CCOCCC=O
InChIInChI=1S/C11H18O2/c1-11(2)9-10(11)5-3-7-13-8-4-6-12/h3,5-6,10H,4,7-9H2,1-2H3
InChIKeySSGGUZFXJRBMOP-UHFFFAOYSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.19
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[3-(3-oxopropoxy)prop-1-enyl]cyclopropane-1-carboxylic acid
CID 173426020
3-(2,2-dimethylcyclopropyl)prop-2-enal
CID 88727761
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 129055846
3-(3-methylbut-2-enoxy)propanal
CID 14431844
3-[2-[2-[2-[3-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl-(methyldiazenyl)amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]propanal
CID 170201169
3-[2-(3-methylbutoxy)ethoxy]propanal
CID 122463238
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 118348553
3-(2-cyclobutylethoxy)propanal
CID 106203331
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 145435331
(Z)-3-(2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 154493247
3-[2-(2-butoxyethoxy)ethoxy]propanal
CID 158726364
3-(2-aminoethoxy)propanal;ethane;molecular hydrogen
CID 177180522

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal?
The IUPAC name of 3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal (CID 173426251) is 3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal.
What is the SMILES notation for 3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal?
The canonical SMILES for 3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal is CC1(C)CC1C=CCOCCC=O.
What is the InChIKey of 3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal?
The InChIKey is SSGGUZFXJRBMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2)9-10(11)5-3-7-13-8-4-6-12/h3,5-6,10H,4,7-9H2,1-2H3.
What are the key properties of 3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal?
3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal has a molecular weight of 182.26 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylcyclopropyl)prop-2-enoxy]propanal is sourced from PubChem (CID 173426251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).