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

C17H26O4 — CID 18599621

IUPACcis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCOC(=O)C#C[C@H]1C(C)(C)[C@]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H26O4/c1-7-8-11-21-13(18)10-9-12-16(5,6)17(12,14(19)20)15(2,3)4/h12H,7-8,11H2,1-6H3,(H,19,20)/t12-,17+/m0/s1
InChIKeyLGXSYZQAPVUQKH-YVEFUNNKSA-N
MW294.39 g/mol
LogP3.11
Rot. Bonds4

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

cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 18599621) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID18599621
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namecis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCOC(=O)C#C[C@H]1C(C)(C)[C@]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C17H26O4/c1-7-8-11-21-13(18)10-9-12-16(5,6)17(12,14(19)20)15(2,3)4/h12H,7-8,11H2,1-6H3,(H,19,20)/t12-,17+/m0/s1
InChIKeyLGXSYZQAPVUQKH-YVEFUNNKSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
butyl 3-phenylprop-2-ynoate
CID 11769566
trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate
CID 57093538
1-O-methyl 4-O-pentyl but-2-ynedioate
CID 87458467
butyl hydrogen carbonate
CID 157271096
1-O-methyl 4-O-nonyl but-2-ynedioate
CID 87458511
butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane
CID 174791843
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
butyl 3-(4-bromophenyl)prop-2-ynoate
CID 56964333

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid (CID 18599621) is cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid is CCCCOC(=O)C#C[C@H]1C(C)(C)[C@]1(C(=O)O)C(C)(C)C.
What is the InChIKey of cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LGXSYZQAPVUQKH-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H26O4/c1-7-8-11-21-13(18)10-9-12-16(5,6)17(12,14(19)20)15(2,3)4/h12H,7-8,11H2,1-6H3,(H,19,20)/t12-,17+/m0/s1.
What are the key properties of cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 18599621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).