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

C11H18O2 — CID 18600063

IUPACtrans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=C[C@H]1C(C)(C)[C@@]1(C)C(=O)O
InChIInChI=1S/C11H18O2/c1-7(2)6-8-10(3,4)11(8,5)9(12)13/h6,8H,1-5H3,(H,12,13)/t8-,11+/m0/s1
InChIKeyJZMIMEJDARNEQV-GZMMTYOYSA-N
MW182.26 g/mol
LogP2.70
Rot. Bonds2

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

trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 18600063) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID18600063
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametrans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=C[C@H]1C(C)(C)[C@@]1(C)C(=O)O
InChIInChI=1S/C11H18O2/c1-7(2)6-8-10(3,4)11(8,5)9(12)13/h6,8H,1-5H3,(H,12,13)/t8-,11+/m0/s1
InChIKeyJZMIMEJDARNEQV-GZMMTYOYSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (CID 18600063) is trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is CC(C)=C[C@H]1C(C)(C)[C@@]1(C)C(=O)O.
What is the InChIKey of trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is JZMIMEJDARNEQV-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-7(2)6-8-10(3,4)11(8,5)9(12)13/h6,8H,1-5H3,(H,12,13)/t8-,11+/m0/s1.
What are the key properties of trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 182.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 18600063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).