(6S)-6-formylcyclohex-3-ene-1-carboxylic acid

C8H10O3 — CID 142182365

IUPAC(6S)-6-formylcyclohex-3-ene-1-carboxylic acid
SMILESO=C[C@H]1CC=CCC1C(=O)O
InChIInChI=1S/C8H10O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-2,5-7H,3-4H2,(H,10,11)/t6-,7?/m1/s1
InChIKeyTYULAAHYSRSOCP-ULUSZKPHSA-N
MW154.17 g/mol
LogP0.85
Rot. Bonds2

About (6S)-6-formylcyclohex-3-ene-1-carboxylic acid

(6S)-6-formylcyclohex-3-ene-1-carboxylic acid (PubChem CID 142182365) has the molecular formula C8H10O3 and a molecular weight of 154.17 g/mol. Its IUPAC name is (6S)-6-formylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-formylcyclohex-3-ene-1-carboxylic acid
PubChem CID142182365
Molecular FormulaC8H10O3
Molecular Weight154.17 g/mol
Exact Mass154.06
IUPAC Name(6S)-6-formylcyclohex-3-ene-1-carboxylic acid
SMILESO=C[C@H]1CC=CCC1C(=O)O
InChIInChI=1S/C8H10O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-2,5-7H,3-4H2,(H,10,11)/t6-,7?/m1/s1
InChIKeyTYULAAHYSRSOCP-ULUSZKPHSA-N
XLogP0.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate
CID 57119350
calcium;cyclohex-4-ene-1,2-dicarboxylic acid;hydride
CID 175524215
(1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid
CID 70124852
(1S,6S)-6-aminocyclohex-3-ene-1-carboxylic acid
CID 7015734
(1R,6S)-6-aminocyclohex-3-ene-1-carboxylic acid;hydrochloride
CID 2734694
6-formyl-N-[[3-[[(6-formylcyclohex-3-ene-1-carbonyl)amino]methyl]phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 88882210
3-(6-methylcyclohex-3-en-1-yl)prop-2-enoic acid
CID 154122429
N-formyl-6-methylcyclohex-3-ene-1-carboxamide
CID 170764667
6-propanoylcyclohex-3-ene-1-carboxylic acid
CID 89112270
6-cyanocyclohex-3-ene-1-carboxylic acid
CID 13277739
(3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid
CID 91251115

Frequently Asked Questions

What is the IUPAC name of (6S)-6-formylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (6S)-6-formylcyclohex-3-ene-1-carboxylic acid (CID 142182365) is (6S)-6-formylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (6S)-6-formylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (6S)-6-formylcyclohex-3-ene-1-carboxylic acid is O=C[C@H]1CC=CCC1C(=O)O.
What is the InChIKey of (6S)-6-formylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is TYULAAHYSRSOCP-ULUSZKPHSA-N. The full InChI is InChI=1S/C8H10O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-2,5-7H,3-4H2,(H,10,11)/t6-,7?/m1/s1.
What are the key properties of (6S)-6-formylcyclohex-3-ene-1-carboxylic acid?
(6S)-6-formylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 154.17 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-formylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 142182365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).