dimethyl 2-cyclopentyl-3-methylidenebutanedioate

C12H18O4 — CID 118363596

IUPACdimethyl 2-cyclopentyl-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C1CCCC1
InChIInChI=1S/C12H18O4/c1-8(11(13)15-2)10(12(14)16-3)9-6-4-5-7-9/h9-10H,1,4-7H2,2-3H3
InChIKeyFRHUUVRXVXQZRY-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.70
Rot. Bonds4

About dimethyl 2-cyclopentyl-3-methylidenebutanedioate

dimethyl 2-cyclopentyl-3-methylidenebutanedioate (PubChem CID 118363596) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl 2-cyclopentyl-3-methylidenebutanedioate.

Molecular Properties

Compound Namedimethyl 2-cyclopentyl-3-methylidenebutanedioate
PubChem CID118363596
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl 2-cyclopentyl-3-methylidenebutanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C1CCCC1
InChIInChI=1S/C12H18O4/c1-8(11(13)15-2)10(12(14)16-3)9-6-4-5-7-9/h9-10H,1,4-7H2,2-3H3
InChIKeyFRHUUVRXVXQZRY-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-cyclohexylpropanedioate
CID 2793740
2-cyclopentyl-3-methoxy-3-oxopropanoic acid
CID 103973424
methyl 2-bromo-2-cyclodecylacetate
CID 89276662
dimethyl 2-methylidene-3-(2-methylpiperidin-1-yl)butanedioate
CID 10753507
dimethyl 2-(4-methylcyclohexyl)propanedioate
CID 103972492
methyl 2-cyclododecyl-2-hydroxyacetate
CID 66287971
dimethyl 2-(3-oxocyclododecyl)propanedioate
CID 10591215
dimethyl 2-fluoro-3-methylidenebutanedioate
CID 90023364
methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate
CID 171511200
dimethyl 2-[(1R)-1-cyclohexylprop-2-enyl]propanedioate
CID 102383216
methyl 2-cyclopentyl-3-sulfanylpropanoate
CID 117245914
methyl (2R)-3-amino-3-cyclohexyl-2-hydroxypropanoate
CID 143700706

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyclopentyl-3-methylidenebutanedioate?
The IUPAC name of dimethyl 2-cyclopentyl-3-methylidenebutanedioate (CID 118363596) is dimethyl 2-cyclopentyl-3-methylidenebutanedioate.
What is the SMILES notation for dimethyl 2-cyclopentyl-3-methylidenebutanedioate?
The canonical SMILES for dimethyl 2-cyclopentyl-3-methylidenebutanedioate is C=C(C(=O)OC)C(C(=O)OC)C1CCCC1.
What is the InChIKey of dimethyl 2-cyclopentyl-3-methylidenebutanedioate?
The InChIKey is FRHUUVRXVXQZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(11(13)15-2)10(12(14)16-3)9-6-4-5-7-9/h9-10H,1,4-7H2,2-3H3.
What are the key properties of dimethyl 2-cyclopentyl-3-methylidenebutanedioate?
dimethyl 2-cyclopentyl-3-methylidenebutanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyclopentyl-3-methylidenebutanedioate is sourced from PubChem (CID 118363596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).