trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

C10H16O2 — CID 20755

IUPACtrans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=C[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyXLOPRKKSAJMMEW-HTQZYQBOSA-N
MW168.24 g/mol
LogP2.31
Rot. Bonds2

About trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 20755) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID20755
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nametrans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=C[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m1/s1
InChIKeyXLOPRKKSAJMMEW-HTQZYQBOSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Citronellic acid
CID 10402
Ethyl chrysanthemate
CID 7334
chrysanthemic acid d-trans-form
CID 16747
Chrysanthemic Acid
CID 2743
Methyl chrysanthemate
CID 91127
Chrysanthemic acid, trans-(-)-
CID 33607
Chrysanthemic acid, cis-(+)-
CID 33606
(R)-(+)-citronellic acid
CID 6999957
2-(2,2,3-Trimethylcyclopent-3-en-1-yl)acetic acid
CID 117235
(S)-(-)-Citronellic acid
CID 6999955
(1R)-trans-chrysanthemate
CID 6951071
Chrysanthemumdicarboxylic acid
CID 5370021

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (CID 20755) is trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is CC(C)=C[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is XLOPRKKSAJMMEW-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8-/m1/s1.
What are the key properties of trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 168.24 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 20755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).