dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate

C14H22O4 — CID 102383216

IUPACdimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate
SMILESC=C[C@H](C1CCCCC1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O4/c1-4-11(10-8-6-5-7-9-10)12(13(15)17-2)14(16)18-3/h4,10-12H,1,5-9H2,2-3H3/t11-/m1/s1
InChIKeyNEBKDTZRBLWVAX-LLVKDONJSA-N
MW254.33 g/mol
LogP2.33
Rot. Bonds5

About dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate

dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate (PubChem CID 102383216) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate
PubChem CID102383216
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namedimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate
SMILESC=C[C@H](C1CCCCC1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O4/c1-4-11(10-8-6-5-7-9-10)12(13(15)17-2)14(16)18-3/h4,10-12H,1,5-9H2,2-3H3/t11-/m1/s1
InChIKeyNEBKDTZRBLWVAX-LLVKDONJSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-cyclohexylpropanedioate
CID 2793740
3-cycloheptyl-2-ethylpent-4-enamide
CID 174948640
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
methyl N-(1-cyclohexylprop-2-enyl)carbamate
CID 121221949
methyl 2-bromo-2-cyclodecylacetate
CID 89276662
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
methyl (2R)-3-amino-3-cyclohexyl-2-hydroxypropanoate
CID 143700706
methyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 134952784
methyl 3-cyclohexyl-3-hydroxy-2-methoxypropanoate
CID 122389974
dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate
CID 11098495
2-cyclopentyl-3-methoxy-3-oxopropanoic acid
CID 103973424
methyl (2S)-2-acetyloxy-2-cyclohexylacetate
CID 101044598

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate (CID 102383216) is dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate is C=C[C@H](C1CCCCC1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate?
The InChIKey is NEBKDTZRBLWVAX-LLVKDONJSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-11(10-8-6-5-7-9-10)12(13(15)17-2)14(16)18-3/h4,10-12H,1,5-9H2,2-3H3/t11-/m1/s1.
What are the key properties of dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate?
dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate 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 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate is sourced from PubChem (CID 102383216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).