dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate

C14H22O4 — CID 117062089

IUPACdimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCC[C@@H]1C=CC[C@H](C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C14H22O4/c1-4-5-7-10-8-6-9-11(13(15)17-2)12(10)14(16)18-3/h6,8,10-12H,4-5,7,9H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyQSIJZQYGPWJPSQ-GRYCIOLGSA-N
MW254.33 g/mol
LogP2.33
Rot. Bonds5

About dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate

dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 117062089) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID117062089
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCC[C@@H]1C=CC[C@H](C(=O)OC)[C@@H]1C(=O)OC
InChIInChI=1S/C14H22O4/c1-4-5-7-10-8-6-9-11(13(15)17-2)12(10)14(16)18-3/h6,8,10-12H,4-5,7,9H2,1-3H3/t10-,11+,12-/m1/s1
InChIKeyQSIJZQYGPWJPSQ-GRYCIOLGSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hexylcyclohex-4-ene-1,2-dicarboxylic acid
CID 154117013
dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
CID 25224363
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
methyl 2-(1,2-dihydroxyethyl)cyclopent-3-ene-1-carboxylate
CID 170901196
dipropyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938232
methyl 6-ethyl-2-methylcyclohex-3-ene-1-carboxylate
CID 129216486
(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 144904032
trans-methyl (1R,2S)-2-hexylcyclopropane-1-carboxylate
CID 12509721
methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
dimethyl (2R,6R)-2,6-dibutyl-4-hydroxypiperidine-3,5-dicarboxylate
CID 24773540
dimethyl (1R,5S,6R,9S,11R,12R)-6-butyl-9-ethyl-2,14-dioxatetracyclo[7.4.2.01,8.05,13]pentadec-7-ene-11,12-dicarboxylate
CID 23232550
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate (CID 117062089) is dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate is CCCC[C@@H]1C=CC[C@H](C(=O)OC)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is QSIJZQYGPWJPSQ-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-5-7-10-8-6-9-11(13(15)17-2)12(10)14(16)18-3/h6,8,10-12H,4-5,7,9H2,1-3H3/t10-,11+,12-/m1/s1.
What are the key properties of dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate?
dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 117062089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).