(1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid

C14H22O4 — CID 146562587

IUPAC(1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCCC[C@]1(C(=O)O)CC=CC[C@]1(CCC)C(=O)O
InChIInChI=1S/C14H22O4/c1-3-7-13(11(15)16)9-5-6-10-14(13,8-4-2)12(17)18/h5-6H,3-4,7-10H2,1-2H3,(H,15,16)(H,17,18)/t13-,14-/m1/s1
InChIKeyOMXNOUNHGOMSFB-ZIAGYGMSSA-N
MW254.33 g/mol
LogP3.08
Rot. Bonds6

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

(1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 146562587) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID146562587
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCCC[C@]1(C(=O)O)CC=CC[C@]1(CCC)C(=O)O
InChIInChI=1S/C14H22O4/c1-3-7-13(11(15)16)9-5-6-10-14(13,8-4-2)12(17)18/h5-6H,3-4,7-10H2,1-2H3,(H,15,16)(H,17,18)/t13-,14-/m1/s1
InChIKeyOMXNOUNHGOMSFB-ZIAGYGMSSA-N
XLogP3.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.08
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

(1S,2S)-1-ethyl-2-propylcyclohex-4-ene-1,2-dicarboxylic acid
CID 146562606
1-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 21221967
4-ethylspiro[4.5]dec-1-ene-4-carboxylic acid
CID 131984267
2-butyl-3H-furan-2-carboxylic acid
CID 70502273
1-propylcyclooctane-1-carboxylic acid
CID 80611944
3-bromo-2-oxo-1-propylcyclopent-3-ene-1-carboxylic acid
CID 166541950
3-hydroxy-3-methyl-1-propylcyclobutane-1-carboxylic acid
CID 115014004
tricyclo[4.4.1.01,6]undeca-3,8-diene-11,11-dicarboxylic acid
CID 12857931
1-ethylcyclopent-3-ene-1-carbonyl chloride
CID 178083189
1,2-diethyl-2-methylcyclopropane-1-carboxylic acid
CID 21319578
1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid
CID 175865196
1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 118669196

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of (1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid (CID 146562587) is (1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid is CCC[C@]1(C(=O)O)CC=CC[C@]1(CCC)C(=O)O.
What is the InChIKey of (1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is OMXNOUNHGOMSFB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-7-13(11(15)16)9-5-6-10-14(13,8-4-2)12(17)18/h5-6H,3-4,7-10H2,1-2H3,(H,15,16)(H,17,18)/t13-,14-/m1/s1.
What are the key properties of (1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid?
(1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1,2-dipropylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 146562587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).