diethyl (Z)-2-hexyl-3-propylbut-2-enedioate

C17H30O4 — CID 88549511

IUPACdiethyl (Z)-2-hexyl-3-propylbut-2-enedioate
SMILESCCCCCC/C(C(=O)OCC)=C(\CCC)C(=O)OCC
InChIInChI=1S/C17H30O4/c1-5-9-10-11-13-15(17(19)21-8-4)14(12-6-2)16(18)20-7-3/h5-13H2,1-4H3/b15-14-
InChIKeyHKGDPXJHSAFELN-PFONDFGASA-N
MW298.42 g/mol
LogP4.18
Rot. Bonds11

About diethyl (Z)-2-hexyl-3-propylbut-2-enedioate

diethyl (Z)-2-hexyl-3-propylbut-2-enedioate (PubChem CID 88549511) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is diethyl (Z)-2-hexyl-3-propylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-hexyl-3-propylbut-2-enedioate
PubChem CID88549511
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Namediethyl (Z)-2-hexyl-3-propylbut-2-enedioate
SMILESCCCCCC/C(C(=O)OCC)=C(\CCC)C(=O)OCC
InChIInChI=1S/C17H30O4/c1-5-9-10-11-13-15(17(19)21-8-4)14(12-6-2)16(18)20-7-3/h5-13H2,1-4H3/b15-14-
InChIKeyHKGDPXJHSAFELN-PFONDFGASA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-hexyl-3-propylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-hexyl-3-propylbut-2-enedioate (CID 88549511) is diethyl (Z)-2-hexyl-3-propylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-hexyl-3-propylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-hexyl-3-propylbut-2-enedioate is CCCCCC/C(C(=O)OCC)=C(\CCC)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-hexyl-3-propylbut-2-enedioate?
The InChIKey is HKGDPXJHSAFELN-PFONDFGASA-N. The full InChI is InChI=1S/C17H30O4/c1-5-9-10-11-13-15(17(19)21-8-4)14(12-6-2)16(18)20-7-3/h5-13H2,1-4H3/b15-14-.
What are the key properties of diethyl (Z)-2-hexyl-3-propylbut-2-enedioate?
diethyl (Z)-2-hexyl-3-propylbut-2-enedioate has a molecular weight of 298.42 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-hexyl-3-propylbut-2-enedioate is sourced from PubChem (CID 88549511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).