2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid

C12H18O2 — CID 15276322

IUPAC2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](CC(=O)O)C1
InChIInChI=1S/C12H18O2/c1-8(2)10-5-4-9(3)11(6-10)7-12(13)14/h4,10-11H,1,5-7H2,2-3H3,(H,13,14)/t10-,11+/m0/s1
InChIKeyKBOJDGLJCMDMDM-WDEREUQCSA-N
MW194.27 g/mol
LogP3.01
Rot. Bonds3

About 2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid

2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid (PubChem CID 15276322) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid
PubChem CID15276322
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](CC(=O)O)C1
InChIInChI=1S/C12H18O2/c1-8(2)10-5-4-9(3)11(6-10)7-12(13)14/h4,10-11H,1,5-7H2,2-3H3,(H,13,14)/t10-,11+/m0/s1
InChIKeyKBOJDGLJCMDMDM-WDEREUQCSA-N
XLogP3.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.01
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-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid (CID 15276322) is 2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid is C=C(C)[C@H]1CC=C(C)[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid?
The InChIKey is KBOJDGLJCMDMDM-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(2)10-5-4-9(3)11(6-10)7-12(13)14/h4,10-11H,1,5-7H2,2-3H3,(H,13,14)/t10-,11+/m0/s1.
What are the key properties of 2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid?
2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid has a molecular weight of 194.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 15276322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).