dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate

C14H24O4 — CID 129383009

IUPACdimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate
SMILESC/C=C(/C[C@@H](CCC(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O4/c1-6-11(13(15)17-4)9-12(14(16)18-5)8-7-10(2)3/h6,10,12H,7-9H2,1-5H3/b11-6-/t12-/m1/s1
InChIKeyMVLOHIFCTUIMHI-HUMZTAOYSA-N
MW256.34 g/mol
LogP2.72
Rot. Bonds7

About dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate

dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate (PubChem CID 129383009) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate.

Molecular Properties

Compound Namedimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate
PubChem CID129383009
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namedimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate
SMILESC/C=C(/C[C@@H](CCC(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C14H24O4/c1-6-11(13(15)17-4)9-12(14(16)18-5)8-7-10(2)3/h6,10,12H,7-9H2,1-5H3/b11-6-/t12-/m1/s1
InChIKeyMVLOHIFCTUIMHI-HUMZTAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.72
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 (2Z,4R)-2-ethylidene-4-pentylpentanedioate
CID 129364260
1-O-ethyl 5-O-methyl (2E)-2-ethylidene-4-propylpentanedioate
CID 11139298
dimethyl (2Z,4S)-2-ethylidene-4-pentylpentanedioate
CID 129364259
methyl 4-amino-2-ethylidenepentanoate
CID 174726173
methyl 6-methyl-2-(3-methylbutyl)heptanoate
CID 134250687
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate
CID 91619341
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate
CID 103245755
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132

Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate?
The IUPAC name of dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate (CID 129383009) is dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate.
What is the SMILES notation for dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate?
The canonical SMILES for dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate is C/C=C(/C[C@@H](CCC(C)C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate?
The InChIKey is MVLOHIFCTUIMHI-HUMZTAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-11(13(15)17-4)9-12(14(16)18-5)8-7-10(2)3/h6,10,12H,7-9H2,1-5H3/b11-6-/t12-/m1/s1.
What are the key properties of dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate?
dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z,4R)-2-ethylidene-4-(3-methylbutyl)pentanedioate is sourced from PubChem (CID 129383009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).