(1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid

C12H20O2 — CID 141201622

IUPAC(1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C12H20O2/c1-6(2)8-5-4-7(3)9-10(8)11(9)12(13)14/h6-11H,4-5H2,1-3H3,(H,13,14)/t7-,8+,9-,10+,11+/m1/s1
InChIKeyXTZGUSSGMDOYRW-XXFSISAASA-N
MW196.29 g/mol
LogP2.64
Rot. Bonds2

About (1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid

(1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 141201622) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID141201622
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@H]2[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C12H20O2/c1-6(2)8-5-4-7(3)9-10(8)11(9)12(13)14/h6-11H,4-5H2,1-3H3,(H,13,14)/t7-,8+,9-,10+,11+/m1/s1
InChIKeyXTZGUSSGMDOYRW-XXFSISAASA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid with MolForge

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Related Compounds

cis-(1R,5R)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylic acid
CID 89365384
(1S,2S,5R)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylic acid
CID 7054177
(1R,2S,5R,6S,7S)-N-ethyl-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxamide
CID 59414656
(1S,2S,5R,6R,7R)-N-ethyl-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxamide
CID 59414659
(1R,2R,5S)-2-[(1S)-1-carboxyethyl]-5-methylcyclopentane-1-carboxylic acid
CID 131215292
cis-(1S,5S)-2-methyl-5-(1-oxopropan-2-yl)cyclopentane-1-carboxylic acid
CID 130925826
(2S)-2,5-dimethylcyclopentane-1-carboxylic acid
CID 55301029
3,6-dimethylcyclohexane-1,2-dicarboxylic acid
CID 18356822
2-(2-methyl-5-propan-2-ylcyclopentyl)acetic acid
CID 121221263
(1R)-1-methyl-2-propan-2-ylcyclobutane
CID 158704963
trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 59617928
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid (CID 141201622) is (1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid is CC(C)[C@@H]1CC[C@@H](C)[C@H]2[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is XTZGUSSGMDOYRW-XXFSISAASA-N. The full InChI is InChI=1S/C12H20O2/c1-6(2)8-5-4-7(3)9-10(8)11(9)12(13)14/h6-11H,4-5H2,1-3H3,(H,13,14)/t7-,8+,9-,10+,11+/m1/s1.
What are the key properties of (1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid?
(1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 196.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,7S)-2-methyl-5-propan-2-ylbicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 141201622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).