dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate

C14H22O4 — CID 101347390

IUPACdimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate
SMILES[2H]/C=C/CC(CC[C@@H]([2H])CC=C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O4/c1-5-7-8-9-11-14(10-6-2,12(15)17-3)13(16)18-4/h5-6H,1-2,7-11H2,3-4H3/i2D,8D/b6-2+/t8-/m0/s1
InChIKeyNZNMOVHELWIEKO-XBFNCUCYSA-N
MW256.34 g/mol
LogP2.64
Rot. Bonds9

About dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate

dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate (PubChem CID 101347390) has the molecular formula C14H22O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate
PubChem CID101347390
Molecular FormulaC14H22O4
Molecular Weight256.34 g/mol
Exact Mass256.16
IUPAC Namedimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate
SMILES[2H]/C=C/CC(CC[C@@H]([2H])CC=C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H22O4/c1-5-7-8-9-11-14(10-6-2,12(15)17-3)13(16)18-4/h5-6H,1-2,7-11H2,3-4H3/i2D,8D/b6-2+/t8-/m0/s1
InChIKeyNZNMOVHELWIEKO-XBFNCUCYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.64
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-[(E)-pent-2-enyl]-2-pent-4-enylpropanedioate
CID 132916406
dimethyl 2-but-3-enyl-2-(3-methylbut-2-enyl)propanedioate
CID 11149483
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
1-O-methyl 3-O-prop-2-enyl 2,2-dipentylpropanedioate
CID 175116511
dimethyl 2-nona-2,3-dienyl-2-prop-2-enylpropanedioate
CID 11415174
methyl 2-fluoro-2-methylnon-8-enoate
CID 146260741
methyl 2-hydroxy-2-methyl-3-pent-4-enoxypropanoate
CID 79113910
dipentyl 2-butyl-2-prop-2-enylpropanedioate
CID 141391860
2-methoxycarbonyl-2-methylnon-8-enoic acid
CID 107010769
dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
CID 22364631

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate?
The IUPAC name of dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate (CID 101347390) is dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate?
The canonical SMILES for dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate is [2H]/C=C/CC(CC[C@@H]([2H])CC=C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate?
The InChIKey is NZNMOVHELWIEKO-XBFNCUCYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-7-8-9-11-14(10-6-2,12(15)17-3)13(16)18-4/h5-6H,1-2,7-11H2,3-4H3/i2D,8D/b6-2+/t8-/m0/s1.
What are the key properties of dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate?
dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3R)-3-deuteriohex-5-enyl]-2-(3-deuterioprop-2-enyl)propanedioate is sourced from PubChem (CID 101347390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).