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

C10H14O3 — CID 6443453

IUPACtrans-(1S,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-CTDODENGSA-N
MW182.22 g/mol
LogP1.49
Rot. Bonds3

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

trans-(1S,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 6443453) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is trans-(1S,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID6443453
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nametrans-(1S,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-CTDODENGSA-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'}

Analyze trans-(1S,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

chrysanthemic acid d-trans-form
CID 16747
Chrysanthemic Acid
CID 2743
Chrysanthemic acid, cis-(-)-
CID 20755
Chrysanthemic acid, trans-(-)-
CID 33607
Chrysanthemic acid, cis-(+)-
CID 33606
4-Formyl-3-(formylmethyl)-4-hexenoic acid
CID 59561170
Chrysanthemumdicarboxylic acid
CID 5370021
Cyclopropanecarboxylic acid, 3-(2-carboxy-1-propenyl)-2,2-dimethyl-, (1-alpha,3-beta(E))-(+)-
CID 6434143
Cyclopropanecarboxylic acid, 3-(2-carboxy-1-propenyl)-2,2-dimethyl-
CID 92778
4-Formyl-3-(2-oxoethyl)-4-hexenoic acid
CID 72326566
(1S,3S)-2,2-Dimethyl-3-((E)-2-methyl-3-oxoprop-1-enyl)cyclopropane-1-carboxylic acid
CID 6443087
(E)-3-((1S,3S)-3-Methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoic acid
CID 6443457

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (CID 6443453) is trans-(1S,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,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 trans-(1S,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is JVCYDMBKJYWYRU-CTDODENGSA-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 trans-(1S,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
trans-(1S,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 trans-(1S,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 6443453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).