dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate

C14H22O4 — CID 102464212

IUPACdimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/C1CCCCC1)C(=O)OC
InChIInChI=1S/C14H22O4/c1-17-13(15)12(14(16)18-2)10-6-9-11-7-4-3-5-8-11/h6,9,11-12H,3-5,7-8,10H2,1-2H3/b9-6+
InChIKeyNPZPKKQURZOGFQ-RMKNXTFCSA-N
MW254.33 g/mol
LogP2.48
Rot. Bonds5

About dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate

dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate (PubChem CID 102464212) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate
PubChem CID102464212
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/C1CCCCC1)C(=O)OC
InChIInChI=1S/C14H22O4/c1-17-13(15)12(14(16)18-2)10-6-9-11-7-4-3-5-8-11/h6,9,11-12H,3-5,7-8,10H2,1-2H3/b9-6+
InChIKeyNPZPKKQURZOGFQ-RMKNXTFCSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
2-(cyclopentylmethyl)-3-methoxy-3-oxopropanoic acid
CID 11672870
3-cyclohexylprop-2-enyl hydrogen carbonate
CID 139900277
dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
CID 44632245
methyl (2S,3S)-2-[[(E)-3-cyclohexylprop-2-enyl]-(trifluoromethylsulfonyl)amino]-3-methylpentanoate
CID 159326672
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
dimethyl 2-[(2E)-4-methylpenta-2,4-dienyl]propanedioate
CID 14737677
dimethyl 2-[(Z)-3-cyanoprop-2-enyl]propanedioate
CID 10442683
CID 71769880
CID 71769880
[(E)-4-cyclohexylbut-3-en-2-yl] methyl carbonate
CID 11241316
methyl 2-bromo-2-cyclodecylacetate
CID 89276662
3-cyclohexyl-N-propan-2-ylprop-2-en-1-amine
CID 79348258

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate (CID 102464212) is dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate is COC(=O)C(C/C=C/C1CCCCC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate?
The InChIKey is NPZPKKQURZOGFQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H22O4/c1-17-13(15)12(14(16)18-2)10-6-9-11-7-4-3-5-8-11/h6,9,11-12H,3-5,7-8,10H2,1-2H3/b9-6+.
What are the key properties of dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate?
dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-cyclohexylprop-2-enyl]propanedioate is sourced from PubChem (CID 102464212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).