(2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid

C12H18O3 — CID 14033942

IUPAC(2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid
SMILESCC1=CCC[C@@](C)(C=O)[C@H]1[C@H](C)C(=O)O
InChIInChI=1S/C12H18O3/c1-8-5-4-6-12(3,7-13)10(8)9(2)11(14)15/h5,7,9-10H,4,6H2,1-3H3,(H,14,15)/t9-,10+,12-/m0/s1
InChIKeyIXJJXTCIONXVJL-UMNHJUIQSA-N
MW210.27 g/mol
LogP2.27
Rot. Bonds3

About (2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid

(2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid (PubChem CID 14033942) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid
PubChem CID14033942
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid
SMILESCC1=CCC[C@@](C)(C=O)[C@H]1[C@H](C)C(=O)O
InChIInChI=1S/C12H18O3/c1-8-5-4-6-12(3,7-13)10(8)9(2)11(14)15/h5,7,9-10H,4,6H2,1-3H3,(H,14,15)/t9-,10+,12-/m0/s1
InChIKeyIXJJXTCIONXVJL-UMNHJUIQSA-N
XLogP2.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.27
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

1-Cyclohexene-1-acetic acid, alpha-methyl-4-(1-methylcyclopentyl)-
CID 206760
1-Cyclohexene-1-acetic acid, alpha,alpha-dimethyl-4-(2-methylpropyl)-, (+-)-
CID 3039525
beta,4-Dimethylcyclohex-3-ene-1-propionic acid
CID 6454955
1-Methyl-4-(propan-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 68111029
(1R,3E,7E,11S,12R,15R)-12-formyl-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7-diene-15-carboxylic acid
CID 76328135
(1R,3E,7E,11S,12S,15R)-12-formyl-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7-diene-15-carboxylic acid
CID 76331810
Virenscarotin D
CID 170989785
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-
CID 103425
3-Cyclohexene-1-carboxylic acid, 2,2,4-trimethyl-
CID 572182
2-[(1S,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]acetic acid
CID 21603107
2-[(1S,5R)-1,2-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetic acid
CID 15433129
ethyl 2-[(1R,5R,6S)-6-formyl-5,6-dimethylcyclohex-2-en-1-yl]acetate
CID 25105602

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid (CID 14033942) is (2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid is CC1=CCC[C@@](C)(C=O)[C@H]1[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid?
The InChIKey is IXJJXTCIONXVJL-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-5-4-6-12(3,7-13)10(8)9(2)11(14)15/h5,7,9-10H,4,6H2,1-3H3,(H,14,15)/t9-,10+,12-/m0/s1.
What are the key properties of (2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid?
(2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid has a molecular weight of 210.27 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,6R)-6-formyl-2,6-dimethylcyclohex-2-en-1-yl]propanoic acid is sourced from PubChem (CID 14033942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).