trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H18O4 — CID 70477467

IUPACtrans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C\C(=O)OC1CCC1
InChIInChI=1S/C13H18O4/c1-13(2)9(11(13)12(15)16)6-7-10(14)17-8-4-3-5-8/h6-9,11H,3-5H2,1-2H3,(H,15,16)/b7-6-/t9-,11-/m0/s1
InChIKeyJLUGFZJUHURKDO-HPJPHGGJSA-N
MW238.28 g/mol
LogP2.00
Rot. Bonds4

About trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 70477467) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID70477467
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nametrans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C\C(=O)OC1CCC1
InChIInChI=1S/C13H18O4/c1-13(2)9(11(13)12(15)16)6-7-10(14)17-8-4-3-5-8/h6-9,11H,3-5H2,1-2H3,(H,15,16)/b7-6-/t9-,11-/m0/s1
InChIKeyJLUGFZJUHURKDO-HPJPHGGJSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 70477467) is trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1/C=C\C(=O)OC1CCC1.
What is the InChIKey of trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JLUGFZJUHURKDO-HPJPHGGJSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2)9(11(13)12(15)16)6-7-10(14)17-8-4-3-5-8/h6-9,11H,3-5H2,1-2H3,(H,15,16)/b7-6-/t9-,11-/m0/s1.
What are the key properties of trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70477467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).