cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid

C16H26O4 — CID 57281040

IUPACcis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCCCOC(=O)C=C[C@H]1C(C)(C)[C@]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H26O4/c1-7-10-20-12(17)9-8-11-15(5,6)16(11,13(18)19)14(2,3)4/h8-9,11H,7,10H2,1-6H3,(H,18,19)/t11-,16+/m0/s1
InChIKeyOKQMZJXDDWOBDO-MEDUHNTESA-N
MW282.38 g/mol
LogP3.27
Rot. Bonds5

About cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid

cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 57281040) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID57281040
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namecis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCCCOC(=O)C=C[C@H]1C(C)(C)[C@]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C16H26O4/c1-7-10-20-12(17)9-8-11-15(5,6)16(11,13(18)19)14(2,3)4/h8-9,11H,7,10H2,1-6H3,(H,18,19)/t11-,16+/m0/s1
InChIKeyOKQMZJXDDWOBDO-MEDUHNTESA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.27
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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Related Compounds

cis-(1R,3S)-1-tert-butyl-3-(3-cyclobutyloxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57168282
propyl (E)-3-cyclopentylprop-2-enoate
CID 10679014
propyl (E)-3-cyclohexylprop-2-enoate
CID 10750409
propyl 3-aminoprop-2-enoate
CID 154061664
trans-(1R,3R)-1-benzyl-3-[(Z)-3-(2-fluoroethoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88650649
cis-(1S,3S)-1-[(R)-cyano-phenoxy-phenylmethyl]-3-[3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57085987
trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57264355
propyl (E)-3-[4-(4-propylcyclohexyl)cyclohexyl]prop-2-enoate
CID 67864368
1-O-propyl 4-O-silyl but-2-enedioate
CID 154277223
strontium bis((E)-4-oxo-4-propoxybut-2-enoate)
CID 11524184
ethenoxyethene;propyl prop-2-enoate
CID 174744389
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid (CID 57281040) is cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid is CCCOC(=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)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is OKQMZJXDDWOBDO-MEDUHNTESA-N. The full InChI is InChI=1S/C16H26O4/c1-7-10-20-12(17)9-8-11-15(5,6)16(11,13(18)19)14(2,3)4/h8-9,11H,7,10H2,1-6H3,(H,18,19)/t11-,16+/m0/s1.
What are the key properties of cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid?
cis-(1R,3S)-1-tert-butyl-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 3.27, 5 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-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57281040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).