butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde

C11H20O3 — CID 159504424

IUPACbutanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde
SMILESCCCC(=O)O.C[C@@H]1[C@@H](C=O)C1(C)C
InChIInChI=1S/C7H12O.C4H8O2/c1-5-6(4-8)7(5,2)3;1-2-3-4(5)6/h4-6H,1-3H3;2-3H2,1H3,(H,5,6)/t5-,6-;/m1./s1
InChIKeyLZUKZIXJJGPKJR-KGZKBUQUSA-N
MW200.28 g/mol
LogP2.35
Rot. Bonds3

About butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde

butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde (PubChem CID 159504424) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Namebutanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde
PubChem CID159504424
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namebutanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde
SMILESCCCC(=O)O.C[C@@H]1[C@@H](C=O)C1(C)C
InChIInChI=1S/C7H12O.C4H8O2/c1-5-6(4-8)7(5,2)3;1-2-3-4(5)6/h4-6H,1-3H3;2-3H2,1H3,(H,5,6)/t5-,6-;/m1./s1
InChIKeyLZUKZIXJJGPKJR-KGZKBUQUSA-N
XLogP2.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde?
The IUPAC name of butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde (CID 159504424) is butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde.
What is the SMILES notation for butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde?
The canonical SMILES for butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde is CCCC(=O)O.C[C@@H]1[C@@H](C=O)C1(C)C.
What is the InChIKey of butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde?
The InChIKey is LZUKZIXJJGPKJR-KGZKBUQUSA-N. The full InChI is InChI=1S/C7H12O.C4H8O2/c1-5-6(4-8)7(5,2)3;1-2-3-4(5)6/h4-6H,1-3H3;2-3H2,1H3,(H,5,6)/t5-,6-;/m1./s1.
What are the key properties of butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde?
butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde has a molecular weight of 200.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;trans-(1R,3R)-2,2,3-trimethylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 159504424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).