cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

C10H14O3 — CID 87498883

IUPACcis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESC/C(C=O)=C\[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H14O3/c1-6(5-11)4-7-8(9(12)13)10(7,2)3/h4-5,7-8H,1-3H3,(H,12,13)/b6-4+/t7-,8+/m1/s1
InChIKeyJVCYDMBKJYWYRU-SLQBNDFVSA-N
MW182.22 g/mol
LogP1.49
Rot. Bonds3

About cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 87498883) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID87498883
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namecis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESC/C(C=O)=C\[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H14O3/c1-6(5-11)4-7-8(9(12)13)10(7,2)3/h4-5,7-8H,1-3H3,(H,12,13)/b6-4+/t7-,8+/m1/s1
InChIKeyJVCYDMBKJYWYRU-SLQBNDFVSA-N
XLogP1.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (CID 87498883) is cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is C/C(C=O)=C\[C@@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is JVCYDMBKJYWYRU-SLQBNDFVSA-N. The full InChI is InChI=1S/C10H14O3/c1-6(5-11)4-7-8(9(12)13)10(7,2)3/h4-5,7-8H,1-3H3,(H,12,13)/b6-4+/t7-,8+/m1/s1.
What are the key properties of cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 87498883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).