(6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid

C10H16O2 — CID 89078018

IUPAC(6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1C=CC(C)[C@H](C)C1C(=O)O
InChIInChI=1S/C10H16O2/c1-6-4-5-7(2)9(8(6)3)10(11)12/h4-9H,1-3H3,(H,11,12)/t6?,7?,8-,9?/m0/s1
InChIKeyLHLKKNQSVIUFJL-HZMRZXPBSA-N
MW168.24 g/mol
LogP2.17
Rot. Bonds1

About (6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid

(6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 89078018) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID89078018
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid
SMILESCC1C=CC(C)[C@H](C)C1C(=O)O
InChIInChI=1S/C10H16O2/c1-6-4-5-7(2)9(8(6)3)10(11)12/h4-9H,1-3H3,(H,11,12)/t6?,7?,8-,9?/m0/s1
InChIKeyLHLKKNQSVIUFJL-HZMRZXPBSA-N
XLogP2.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.17
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 (6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid (CID 89078018) is (6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid is CC1C=CC(C)[C@H](C)C1C(=O)O.
What is the InChIKey of (6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is LHLKKNQSVIUFJL-HZMRZXPBSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-4-5-7(2)9(8(6)3)10(11)12/h4-9H,1-3H3,(H,11,12)/t6?,7?,8-,9?/m0/s1.
What are the key properties of (6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid?
(6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 168.24 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2,5,6-trimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 89078018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).