trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid

C11H20O2 — CID 124680789

IUPACtrans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@@]1(C)CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H20O2/c1-8(2)11(3)6-4-5-9(7-11)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)/t9-,11+/m1/s1
InChIKeyHICZFWIOWMYSRE-KOLCDFICSA-N
MW184.28 g/mol
LogP2.92
Rot. Bonds2

About trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid

trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 124680789) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID124680789
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nametrans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)[C@@]1(C)CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C11H20O2/c1-8(2)11(3)6-4-5-9(7-11)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)/t9-,11+/m1/s1
InChIKeyHICZFWIOWMYSRE-KOLCDFICSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid (CID 124680789) is trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)[C@@]1(C)CCC[C@@H](C(=O)O)C1.
What is the InChIKey of trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is HICZFWIOWMYSRE-KOLCDFICSA-N. The full InChI is InChI=1S/C11H20O2/c1-8(2)11(3)6-4-5-9(7-11)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)/t9-,11+/m1/s1.
What are the key properties of trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid?
trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 184.28 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-methyl-3-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 124680789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).