trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H17ClO4 — CID 152750559

IUPACtrans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCOC(=O)/C(Cl)=C\[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H17ClO4/c1-4-5-17-11(16)8(13)6-7-9(10(14)15)12(7,2)3/h6-7,9H,4-5H2,1-3H3,(H,14,15)/b8-6+/t7-,9-/m1/s1
InChIKeyXPVXVORCTZXBKT-AIORQRFUSA-N
MW260.72 g/mol
LogP2.42
Rot. Bonds5

About trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 152750559) has the molecular formula C12H17ClO4 and a molecular weight of 260.72 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID152750559
Molecular FormulaC12H17ClO4
Molecular Weight260.72 g/mol
Exact Mass260.08
IUPAC Nametrans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCOC(=O)/C(Cl)=C\[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H17ClO4/c1-4-5-17-11(16)8(13)6-7-9(10(14)15)12(7,2)3/h6-7,9H,4-5H2,1-3H3,(H,14,15)/b8-6+/t7-,9-/m1/s1
InChIKeyXPVXVORCTZXBKT-AIORQRFUSA-N
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.42
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

trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 152779688
3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 19907288
CID 170844573
CID 170844573
cis-(1R,3R)-2,2-dimethyl-3-[(3E)-2-methyl-3-propoxyiminoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87400727
2,2-dimethyl-3-propoxycarbonylcyclopropane-1-carboxylic acid
CID 90905130
3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 14770506
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564
3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 173434847
cis-(1S,3S)-3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141188505
3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 163472369
trans-(1R,3R)-3-[(E)-2-chloro-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22817240
(1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid
CID 173397497

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 152750559) is trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCCOC(=O)/C(Cl)=C\[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XPVXVORCTZXBKT-AIORQRFUSA-N. The full InChI is InChI=1S/C12H17ClO4/c1-4-5-17-11(16)8(13)6-7-9(10(14)15)12(7,2)3/h6-7,9H,4-5H2,1-3H3,(H,14,15)/b8-6+/t7-,9-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 260.72 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 152750559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).