(1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid

C13H14O2 — CID 12890861

IUPAC(1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=C[C@H](c2ccccc2)C1
InChIInChI=1S/C13H14O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-7,11-12H,8-9H2,(H,14,15)/t11-,12-/m0/s1
InChIKeyCJIYZEZXUMUAOG-RYUDHWBXSA-N
MW202.25 g/mol
LogP2.82
Rot. Bonds2

About (1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid

(1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 12890861) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid
PubChem CID12890861
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=C[C@H](c2ccccc2)C1
InChIInChI=1S/C13H14O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-7,11-12H,8-9H2,(H,14,15)/t11-,12-/m0/s1
InChIKeyCJIYZEZXUMUAOG-RYUDHWBXSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 167725622
(1R,5S)-5-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 165466319
(1R,5S)-5-[(3-chloro-2-hydroxyphenyl)methylamino]cyclohex-3-ene-1-carboxylic acid
CID 166267737
(1R,3R)-5-methoxycarbonyl-3-phenylcyclohept-4-ene-1-carboxylic acid
CID 10588376
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
(3S,5R)-5-phenylpiperidine-3-carboxylic acid
CID 96581531
(1S,5R)-N-benzyl-5-hydroxycyclohex-3-ene-1-carboxamide
CID 86334449
disodium;2,3-dihydro-1H-indene-2-carboxylic acid;hydride
CID 173251406
benzoic acid;(1S,5S)-5-phenylcyclohex-2-en-1-ol
CID 71408217
carbonic acid;cyclohex-3-en-1-ylbenzene
CID 70561702
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
4-phenyloxetane-2-carboxylic acid
CID 20744932

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid (CID 12890861) is (1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=C[C@H](c2ccccc2)C1.
What is the InChIKey of (1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is CJIYZEZXUMUAOG-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H14O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-7,11-12H,8-9H2,(H,14,15)/t11-,12-/m0/s1.
What are the key properties of (1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid?
(1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 202.25 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-phenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 12890861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).