3-cyclopropyl-3-methylbutanal

C8H14O — CID 86640372

IUPAC3-cyclopropyl-3-methylbutanal
SMILESCC(C)(CC=O)C1CC1
InChIInChI=1S/C8H14O/c1-8(2,5-6-9)7-3-4-7/h6-7H,3-5H2,1-2H3
InChIKeyFBGZQHRFVCVHSZ-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.01
Rot. Bonds3

About 3-cyclopropyl-3-methylbutanal

3-cyclopropyl-3-methylbutanal (PubChem CID 86640372) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-cyclopropyl-3-methylbutanal.

Molecular Properties

Compound Name3-cyclopropyl-3-methylbutanal
PubChem CID86640372
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name3-cyclopropyl-3-methylbutanal
SMILESCC(C)(CC=O)C1CC1
InChIInChI=1S/C8H14O/c1-8(2,5-6-9)7-3-4-7/h6-7H,3-5H2,1-2H3
InChIKeyFBGZQHRFVCVHSZ-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5,5-Trimethylhexanal
CID 21574
Hexanal, 2,3,5,5-tetramethyl-
CID 109323
3,3-Dimethylhexanal
CID 558458
3,4,4-Trimethylpentanal
CID 12910407
Spiro[2.2]pentane-1-carbaldehyde
CID 20289348
2,2-Dimethylcyclopropane-1-carbaldehyde
CID 14225662
2-Cyclopropylmethylenepropanal
CID 5287974
4,4-Dimethylhexanal
CID 22218
Dispiro(2.0.2^(4).1^(3))heptane-7-carbaldehyde
CID 11073405
1,2-Dimethylcyclopropane-1-carbaldehyde
CID 12962868
1,2,2-Trimethylcyclopropanecarbaldehyde
CID 12962871
2,2,3,3-Tetramethylcyclopropane-1-carbaldehyde
CID 20289364

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methylbutanal?
The IUPAC name of 3-cyclopropyl-3-methylbutanal (CID 86640372) is 3-cyclopropyl-3-methylbutanal.
What is the SMILES notation for 3-cyclopropyl-3-methylbutanal?
The canonical SMILES for 3-cyclopropyl-3-methylbutanal is CC(C)(CC=O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-methylbutanal?
The InChIKey is FBGZQHRFVCVHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-8(2,5-6-9)7-3-4-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-cyclopropyl-3-methylbutanal?
3-cyclopropyl-3-methylbutanal has a molecular weight of 126.20 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methylbutanal is sourced from PubChem (CID 86640372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).