2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid

C8H12O3 — CID 46935032

IUPAC2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid
SMILESO=C(O)C[C@H]1C=CC[C@@H](O)C1
InChIInChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-2,6-7,9H,3-5H2,(H,10,11)/t6-,7+/m0/s1
InChIKeyMWWBNTAPQFYNPM-NKWVEPMBSA-N
MW156.18 g/mol
LogP0.79
Rot. Bonds2

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

2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid (PubChem CID 46935032) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid
PubChem CID46935032
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid
SMILESO=C(O)C[C@H]1C=CC[C@@H](O)C1
InChIInChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-2,6-7,9H,3-5H2,(H,10,11)/t6-,7+/m0/s1
InChIKeyMWWBNTAPQFYNPM-NKWVEPMBSA-N
XLogP0.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.79
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 2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid (CID 46935032) is 2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid is O=C(O)C[C@H]1C=CC[C@@H](O)C1.
What is the InChIKey of 2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid?
The InChIKey is MWWBNTAPQFYNPM-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-2,6-7,9H,3-5H2,(H,10,11)/t6-,7+/m0/s1.
What are the key properties of 2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid?
2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid has a molecular weight of 156.18 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-5-hydroxycyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 46935032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).