dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate

C14H24O4 — CID 139250909

IUPACdipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate
SMILES[2H]/C=C/CCCC(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C14H24O4/c1-6-7-8-9-12(13(15)17-10(2)3)14(16)18-11(4)5/h6,10-12H,1,7-9H2,2-5H3/i1D/b6-1+
InChIKeyWXQZNRSWUKKOHM-DEGJJMIVSA-N
MW257.35 g/mol
LogP2.86
Rot. Bonds8

About dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate

dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate (PubChem CID 139250909) has the molecular formula C14H24O4 and a molecular weight of 257.35 g/mol. Its IUPAC name is dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate
PubChem CID139250909
Molecular FormulaC14H24O4
Molecular Weight257.35 g/mol
Exact Mass257.17
IUPAC Namedipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate
SMILES[2H]/C=C/CCCC(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C14H24O4/c1-6-7-8-9-12(13(15)17-10(2)3)14(16)18-11(4)5/h6,10-12H,1,7-9H2,2-5H3/i1D/b6-1+
InChIKeyWXQZNRSWUKKOHM-DEGJJMIVSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
Diethyl (1-methylbutyl)allylmalonate
CID 95451
Diethyl 2-(3-butenyl)malonate
CID 594682
Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
Diethyl 2-pent-4-enylpropanedioate
CID 361718
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Diethyl 2-(2-methylallyl)malonate
CID 240540
Diethyl 2-(3-methylbut-3-enyl)propanedioate
CID 10751827
Dimethyl 2-pent-4-enylpropanedioate
CID 13356533
Methyl 4-(2-(allyloxy)ethyl)-3-oxo-6-heptenoate
CID 373310
Diethyl but-3-en-1-yl(methyl)propanedioate
CID 220070
dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate
CID 155933911

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate?
The IUPAC name of dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate (CID 139250909) is dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate is [2H]/C=C/CCCC(C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate?
The InChIKey is WXQZNRSWUKKOHM-DEGJJMIVSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-7-8-9-12(13(15)17-10(2)3)14(16)18-11(4)5/h6,10-12H,1,7-9H2,2-5H3/i1D/b6-1+.
What are the key properties of dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate?
dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate has a molecular weight of 257.35 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate is sourced from PubChem (CID 139250909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).