diethyl 2,2-bis(hex-3-enyl)propanedioate

C19H32O4 — CID 139700137

IUPACdiethyl 2,2-bis(hex-3-enyl)propanedioate
SMILESCCC=CCCC(CCC=CCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H32O4/c1-5-9-11-13-15-19(17(20)22-7-3,18(21)23-8-4)16-14-12-10-6-2/h9-12H,5-8,13-16H2,1-4H3
InChIKeyTXOCMECADYVMFR-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.59
Rot. Bonds12

About diethyl 2,2-bis(hex-3-enyl)propanedioate

diethyl 2,2-bis(hex-3-enyl)propanedioate (PubChem CID 139700137) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is diethyl 2,2-bis(hex-3-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis(hex-3-enyl)propanedioate
PubChem CID139700137
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namediethyl 2,2-bis(hex-3-enyl)propanedioate
SMILESCCC=CCCC(CCC=CCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H32O4/c1-5-9-11-13-15-19(17(20)22-7-3,18(21)23-8-4)16-14-12-10-6-2/h9-12H,5-8,13-16H2,1-4H3
InChIKeyTXOCMECADYVMFR-UHFFFAOYSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.59
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 2,2-bis[(Z)-hex-3-enyl]propanedioate
CID 166006092
hex-3-enyl 2,2-dimethylpropanoate
CID 3019988
2,2-dimethyloct-5-enamide
CID 174985624
diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
CID 15890717
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
ethyl (E)-2,2-dimethylhex-3-enoate
CID 21487406
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate
CID 90712434
diethyl 2,2-bis(2-isocyanoethyl)propanedioate
CID 59710673
diethyl 2-but-3-ynyl-2-[(Z)-hex-2-enyl]propanedioate
CID 101265253
3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate
CID 146620122

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis(hex-3-enyl)propanedioate?
The IUPAC name of diethyl 2,2-bis(hex-3-enyl)propanedioate (CID 139700137) is diethyl 2,2-bis(hex-3-enyl)propanedioate.
What is the SMILES notation for diethyl 2,2-bis(hex-3-enyl)propanedioate?
The canonical SMILES for diethyl 2,2-bis(hex-3-enyl)propanedioate is CCC=CCCC(CCC=CCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis(hex-3-enyl)propanedioate?
The InChIKey is TXOCMECADYVMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-9-11-13-15-19(17(20)22-7-3,18(21)23-8-4)16-14-12-10-6-2/h9-12H,5-8,13-16H2,1-4H3.
What are the key properties of diethyl 2,2-bis(hex-3-enyl)propanedioate?
diethyl 2,2-bis(hex-3-enyl)propanedioate has a molecular weight of 324.46 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(hex-3-enyl)propanedioate is sourced from PubChem (CID 139700137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).