cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid

C13H22O2 — CID 121395484

IUPACcis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)[C@@H](C)CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-5-8-13(11(14)15)10(2)7-6-9-12(13,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,15)/t10-,13-/m0/s1
InChIKeyOEOUFBRCDMWZGO-GWCFXTLKSA-N
MW210.32 g/mol
LogP3.48
Rot. Bonds3

About cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid

cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid (PubChem CID 121395484) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid
PubChem CID121395484
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Namecis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)[C@@H](C)CCCC1(C)C
InChIInChI=1S/C13H22O2/c1-5-8-13(11(14)15)10(2)7-6-9-12(13,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,15)/t10-,13-/m0/s1
InChIKeyOEOUFBRCDMWZGO-GWCFXTLKSA-N
XLogP3.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.48
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 cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid (CID 121395484) is cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid is C=CC[C@@]1(C(=O)O)[C@@H](C)CCCC1(C)C.
What is the InChIKey of cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid?
The InChIKey is OEOUFBRCDMWZGO-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-8-13(11(14)15)10(2)7-6-9-12(13,3)4/h5,10H,1,6-9H2,2-4H3,(H,14,15)/t10-,13-/m0/s1.
What are the key properties of cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid?
cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid has a molecular weight of 210.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,6S)-2,2,6-trimethyl-1-prop-2-enylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121395484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).