3-(3-methylbut-2-enoxy)propanal

C8H14O2 — CID 14431844

IUPAC3-(3-methylbut-2-enoxy)propanal
SMILESCC(C)=CCOCCC=O
InChIInChI=1S/C8H14O2/c1-8(2)4-7-10-6-3-5-9/h4-5H,3,6-7H2,1-2H3
InChIKeyOBBKXGCODZZKLA-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds5

About 3-(3-methylbut-2-enoxy)propanal

3-(3-methylbut-2-enoxy)propanal (PubChem CID 14431844) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-(3-methylbut-2-enoxy)propanal.

Molecular Properties

Compound Name3-(3-methylbut-2-enoxy)propanal
PubChem CID14431844
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-(3-methylbut-2-enoxy)propanal
SMILESCC(C)=CCOCCC=O
InChIInChI=1S/C8H14O2/c1-8(2)4-7-10-6-3-5-9/h4-5H,3,6-7H2,1-2H3
InChIKeyOBBKXGCODZZKLA-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.56
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

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
1,4-bis(3-methylbut-2-enoxy)butan-2-ol
CID 164773983
1-(3-methylbut-2-enoxy)-5-prop-2-enoxypentane
CID 11218120
3-methyl-1-prop-2-enoxybut-2-ene
CID 11366991
N-[2-(3-oxopropoxy)ethyl]acetamide
CID 158723077
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
1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne
CID 164887675
1-but-2-enoxy-3-methylbut-2-ene
CID 71324581
1-(2,2-diethoxyethoxy)-3-methylbut-2-ene
CID 14358530
2-methyl-7-prop-2-enoxyhept-2-ene
CID 174363106
3-[2-(2-butoxyethoxy)ethoxy]propanal
CID 158726364
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enoxy)propanal?
The IUPAC name of 3-(3-methylbut-2-enoxy)propanal (CID 14431844) is 3-(3-methylbut-2-enoxy)propanal.
What is the SMILES notation for 3-(3-methylbut-2-enoxy)propanal?
The canonical SMILES for 3-(3-methylbut-2-enoxy)propanal is CC(C)=CCOCCC=O.
What is the InChIKey of 3-(3-methylbut-2-enoxy)propanal?
The InChIKey is OBBKXGCODZZKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-8(2)4-7-10-6-3-5-9/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 3-(3-methylbut-2-enoxy)propanal?
3-(3-methylbut-2-enoxy)propanal has a molecular weight of 142.20 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enoxy)propanal is sourced from PubChem (CID 14431844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).