butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate

C11H18O3 — CID 23073779

IUPACbutyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1C(C=O)C1(C)C
InChIInChI=1S/C11H18O3/c1-4-5-6-14-10(13)9-8(7-12)11(9,2)3/h7-9H,4-6H2,1-3H3
InChIKeyCCRXWDGPHIGJEA-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds5

About butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate

butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 23073779) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID23073779
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namebutyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1C(C=O)C1(C)C
InChIInChI=1S/C11H18O3/c1-4-5-6-14-10(13)9-8(7-12)11(9,2)3/h7-9H,4-6H2,1-3H3
InChIKeyCCRXWDGPHIGJEA-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-methoxypropyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 87095939
trans-methoxymethyl (1R,3S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 13272137
trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57264355
cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 94862316
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
propyl 3-(acetyloxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 66922170
methyl 3-[(Z)-2-formylhex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87347645
2,2-dimethyl-3-propoxycarbonylcyclopropane-1-carboxylic acid
CID 90905130
methyl 3-[(E)-hex-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23158622
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 19351655
prop-2-ynyl 2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 23158604

Frequently Asked Questions

What is the IUPAC name of butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate (CID 23073779) is butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate is CCCCOC(=O)C1C(C=O)C1(C)C.
What is the InChIKey of butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CCRXWDGPHIGJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-14-10(13)9-8(7-12)11(9,2)3/h7-9H,4-6H2,1-3H3.
What are the key properties of butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate?
butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 23073779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).