(1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid

C13H20O4 — CID 146562606

IUPAC(1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCCC[C@]1(C(=O)O)CC=CC[C@]1(CC)C(=O)O
InChIInChI=1S/C13H20O4/c1-3-7-13(11(16)17)9-6-5-8-12(13,4-2)10(14)15/h5-6H,3-4,7-9H2,1-2H3,(H,14,15)(H,16,17)/t12-,13-/m1/s1
InChIKeyRMHABGAHHGSLKE-CHWSQXEVSA-N
MW240.30 g/mol
LogP2.69
Rot. Bonds5

About (1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid

(1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 146562606) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID146562606
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCCC[C@]1(C(=O)O)CC=CC[C@]1(CC)C(=O)O
InChIInChI=1S/C13H20O4/c1-3-7-13(11(16)17)9-6-5-8-12(13,4-2)10(14)15/h5-6H,3-4,7-9H2,1-2H3,(H,14,15)(H,16,17)/t12-,13-/m1/s1
InChIKeyRMHABGAHHGSLKE-CHWSQXEVSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydrophthalic acid
CID 16823
4-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 263032
4-Cyclohexene-1,2-dicarboxylic acid, cis-
CID 504243
3,5-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 219945
3,6-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 2832711
6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
CID 139522
4-Cyclohexene-1,2-dicarboxylic acid, trans-
CID 7045644
2-Hydrogen 1-Methyl (1S,2R)-1,2,3,6-Tetrahydrophthalate
CID 5325907
3,3,5-Trimethyl-4-cyclohexene-1,2-dicarboxylic acid
CID 2827410
(1S,2R)-4-(4-methylpent-3-enyl)cyclohex-4-ene-1,2-dicarboxylic acid
CID 927461
1,4,5,8-Tetrahydro-4a,8a-naphthalenedicarboxylic acid
CID 265144
1-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 3019601

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid (CID 146562606) is (1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid is CCC[C@]1(C(=O)O)CC=CC[C@]1(CC)C(=O)O.
What is the InChIKey of (1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is RMHABGAHHGSLKE-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-7-13(11(16)17)9-6-5-8-12(13,4-2)10(14)15/h5-6H,3-4,7-9H2,1-2H3,(H,14,15)(H,16,17)/t12-,13-/m1/s1.
What are the key properties of (1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid?
(1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 146562606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).