cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid

C11H16O2 — CID 54065526

IUPACcis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid
SMILESC=CC(C)=C[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H16O2/c1-5-7(2)6-8-9(10(12)13)11(8,3)4/h5-6,8-9H,1H2,2-4H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyMCRAEYNBNUFCHX-BDAKNGLRSA-N
MW180.25 g/mol
LogP2.48
Rot. Bonds3

About cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid

cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid (PubChem CID 54065526) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid
PubChem CID54065526
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namecis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid
SMILESC=CC(C)=C[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H16O2/c1-5-7(2)6-8-9(10(12)13)11(8,3)4/h5-6,8-9H,1H2,2-4H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyMCRAEYNBNUFCHX-BDAKNGLRSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3R)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 87498883
cis-(1R,3R)-2,2-dimethyl-3-(2-methylpenta-1,3-dienyl)cyclopropane-1-carboxylic acid
CID 88778593
3-[(E)-2-aminoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 163472369
(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 173498723
3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 14770506
CID 170844573
CID 170844573
cis-(1S,3S)-3-(2,2-diaminoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 141128564
3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 173434847
2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid;phosphoric acid
CID 175467013
cis-(1R,3R)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572550
trans-(1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572549
cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 91164593

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid (CID 54065526) is cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid is C=CC(C)=C[C@@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid?
The InChIKey is MCRAEYNBNUFCHX-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H16O2/c1-5-7(2)6-8-9(10(12)13)11(8,3)4/h5-6,8-9H,1H2,2-4H3,(H,12,13)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid?
cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid has a molecular weight of 180.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54065526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).