cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid

C11H18O3 — CID 67842177

IUPACcis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid
SMILESC=CC[C@H]1C[C@@H](O)CCC1(C)C(=O)O
InChIInChI=1S/C11H18O3/c1-3-4-8-7-9(12)5-6-11(8,2)10(13)14/h3,8-9,12H,1,4-7H2,2H3,(H,13,14)/t8-,9-,11?/m0/s1
InChIKeyRVPWVBJAHROZEL-HBEAOTSJSA-N
MW198.26 g/mol
LogP1.81
Rot. Bonds3

About cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid

cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid (PubChem CID 67842177) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid
PubChem CID67842177
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namecis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid
SMILESC=CC[C@H]1C[C@@H](O)CCC1(C)C(=O)O
InChIInChI=1S/C11H18O3/c1-3-4-8-7-9(12)5-6-11(8,2)10(13)14/h3,8-9,12H,1,4-7H2,2H3,(H,13,14)/t8-,9-,11?/m0/s1
InChIKeyRVPWVBJAHROZEL-HBEAOTSJSA-N
XLogP1.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid (CID 67842177) is cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid is C=CC[C@H]1C[C@@H](O)CCC1(C)C(=O)O.
What is the InChIKey of cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid?
The InChIKey is RVPWVBJAHROZEL-HBEAOTSJSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-4-8-7-9(12)5-6-11(8,2)10(13)14/h3,8-9,12H,1,4-7H2,2H3,(H,13,14)/t8-,9-,11?/m0/s1.
What are the key properties of cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid?
cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid has a molecular weight of 198.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4S)-4-hydroxy-1-methyl-2-prop-2-enylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67842177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).