2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid

C10H16O2 — CID 89187199

IUPAC2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid
SMILESCC1=C[C@H](C)[C@H](CC(=O)O)CC1
InChIInChI=1S/C10H16O2/c1-7-3-4-9(6-10(11)12)8(2)5-7/h5,8-9H,3-4,6H2,1-2H3,(H,11,12)/t8-,9-/m0/s1
InChIKeyAAZSHRNENBBJDK-IUCAKERBSA-N
MW168.24 g/mol
LogP2.45
Rot. Bonds2

About 2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid

2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid (PubChem CID 89187199) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid
PubChem CID89187199
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid
SMILESCC1=C[C@H](C)[C@H](CC(=O)O)CC1
InChIInChI=1S/C10H16O2/c1-7-3-4-9(6-10(11)12)8(2)5-7/h5,8-9H,3-4,6H2,1-2H3,(H,11,12)/t8-,9-/m0/s1
InChIKeyAAZSHRNENBBJDK-IUCAKERBSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.45
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 2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid (CID 89187199) is 2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid is CC1=C[C@H](C)[C@H](CC(=O)O)CC1.
What is the InChIKey of 2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid?
The InChIKey is AAZSHRNENBBJDK-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-3-4-9(6-10(11)12)8(2)5-7/h5,8-9H,3-4,6H2,1-2H3,(H,11,12)/t8-,9-/m0/s1.
What are the key properties of 2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid?
2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid has a molecular weight of 168.24 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid is sourced from PubChem (CID 89187199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).