diethyl (Z)-2-decylbut-2-enedioate

C18H32O4 — CID 12644247

IUPACdiethyl (Z)-2-decylbut-2-enedioate
SMILESCCCCCCCCCC/C(=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H32O4/c1-4-7-8-9-10-11-12-13-14-16(18(20)22-6-3)15-17(19)21-5-2/h15H,4-14H2,1-3H3/b16-15-
InChIKeyJLWVILKDYQLFEY-NXVVXOECSA-N
MW312.45 g/mol
LogP4.57
Rot. Bonds13

About diethyl (Z)-2-decylbut-2-enedioate

diethyl (Z)-2-decylbut-2-enedioate (PubChem CID 12644247) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is diethyl (Z)-2-decylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-decylbut-2-enedioate
PubChem CID12644247
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namediethyl (Z)-2-decylbut-2-enedioate
SMILESCCCCCCCCCC/C(=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H32O4/c1-4-7-8-9-10-11-12-13-14-16(18(20)22-6-3)15-17(19)21-5-2/h15H,4-14H2,1-3H3/b16-15-
InChIKeyJLWVILKDYQLFEY-NXVVXOECSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.57
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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Related Compounds

1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288
(Z)-3-ethoxycarbonyloct-2-enoic acid
CID 174480415
ethyl 3-decyltridec-2-enoate
CID 170650468
ethyl 3-pentyloct-2-enoate
CID 13147032
ethyl (Z)-3-methylundec-2-enoate
CID 89095878
ethyl 2-(fluoromethylidene)octanoate
CID 175267988
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
dimethyl (E)-2-pentylbut-2-enedioate
CID 15877494
ethyl 2-oxoheptanoate
CID 11745091
ethyl (Z)-3-(1-hydroxybutyl)tridec-2-enoate
CID 10086902
ethyl 3-(1-hydroxybutyl)tridec-2-enoate
CID 10348526
ethyl 2-methylideneicosanoate
CID 22336431

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-decylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-decylbut-2-enedioate (CID 12644247) is diethyl (Z)-2-decylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-decylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-decylbut-2-enedioate is CCCCCCCCCC/C(=C/C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-decylbut-2-enedioate?
The InChIKey is JLWVILKDYQLFEY-NXVVXOECSA-N. The full InChI is InChI=1S/C18H32O4/c1-4-7-8-9-10-11-12-13-14-16(18(20)22-6-3)15-17(19)21-5-2/h15H,4-14H2,1-3H3/b16-15-.
What are the key properties of diethyl (Z)-2-decylbut-2-enedioate?
diethyl (Z)-2-decylbut-2-enedioate has a molecular weight of 312.45 g/mol, XLogP of 4.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-decylbut-2-enedioate is sourced from PubChem (CID 12644247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).