cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C17H26O4 — CID 57168282

IUPACcis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)O)[C@@H](C=CC(=O)OC2CCC2)C1(C)C
InChIInChI=1S/C17H26O4/c1-15(2,3)17(14(19)20)12(16(17,4)5)9-10-13(18)21-11-7-6-8-11/h9-12H,6-8H2,1-5H3,(H,19,20)/t12-,17+/m0/s1
InChIKeyJMRUQGNYYVABKX-YVEFUNNKSA-N
MW294.39 g/mol
LogP3.41
Rot. Bonds4

About cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57168282) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57168282
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namecis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(=O)O)[C@@H](C=CC(=O)OC2CCC2)C1(C)C
InChIInChI=1S/C17H26O4/c1-15(2,3)17(14(19)20)12(16(17,4)5)9-10-13(18)21-11-7-6-8-11/h9-12H,6-8H2,1-5H3,(H,19,20)/t12-,17+/m0/s1
InChIKeyJMRUQGNYYVABKX-YVEFUNNKSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.41
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 cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57168282) is cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)(C)[C@]1(C(=O)O)[C@@H](C=CC(=O)OC2CCC2)C1(C)C.
What is the InChIKey of cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JMRUQGNYYVABKX-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H26O4/c1-15(2,3)17(14(19)20)12(16(17,4)5)9-10-13(18)21-11-7-6-8-11/h9-12H,6-8H2,1-5H3,(H,19,20)/t12-,17+/m0/s1.
What are the key properties of cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57168282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).