cis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C10H14O4 — CID 6434143

IUPACcis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC/C(=C\[C@H]1[C@H](C(=O)O)C1(C)C)C(=O)O
InChIInChI=1S/C10H14O4/c1-5(8(11)12)4-6-7(9(13)14)10(6,2)3/h4,6-7H,1-3H3,(H,11,12)(H,13,14)/b5-4+/t6-,7+/m0/s1
InChIKeyXXTFGUFRXPWYDA-LYNIJRAASA-N
MW198.22 g/mol
LogP1.37
Rot. Bonds3

About cis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 6434143) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is cis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID6434143
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namecis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC/C(=C\[C@H]1[C@H](C(=O)O)C1(C)C)C(=O)O
InChIInChI=1S/C10H14O4/c1-5(8(11)12)4-6-7(9(13)14)10(6,2)3/h4,6-7H,1-3H3,(H,11,12)(H,13,14)/b5-4+/t6-,7+/m0/s1
InChIKeyXXTFGUFRXPWYDA-LYNIJRAASA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 6434143) is cis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is C/C(=C\[C@H]1[C@H](C(=O)O)C1(C)C)C(=O)O.
What is the InChIKey of cis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XXTFGUFRXPWYDA-LYNIJRAASA-N. The full InChI is InChI=1S/C10H14O4/c1-5(8(11)12)4-6-7(9(13)14)10(6,2)3/h4,6-7H,1-3H3,(H,11,12)(H,13,14)/b5-4+/t6-,7+/m0/s1.
What are the key properties of cis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[(E)-2-carboxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 6434143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).