dibutyl decanedioate;diethyl (Z)-but-2-enedioate

C26H46O8 — CID 175520269

IUPACdibutyl decanedioate;diethyl (Z)-but-2-enedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCCC.CCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C18H34O4.C8H12O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2;1-3-11-7(9)5-6-8(10)12-4-2/h3-16H2,1-2H3;5-6H,3-4H2,1-2H3/b;6-5-
InChIKeyIVDMASULXWDJHR-JXGYXAOLSA-N
MW486.65 g/mol
LogP5.46
Rot. Bonds19

About dibutyl decanedioate;diethyl (Z)-but-2-enedioate

dibutyl decanedioate;diethyl (Z)-but-2-enedioate (PubChem CID 175520269) has the molecular formula C26H46O8 and a molecular weight of 486.65 g/mol. Its IUPAC name is dibutyl decanedioate;diethyl (Z)-but-2-enedioate.

Molecular Properties

Compound Namedibutyl decanedioate;diethyl (Z)-but-2-enedioate
PubChem CID175520269
Molecular FormulaC26H46O8
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Namedibutyl decanedioate;diethyl (Z)-but-2-enedioate
SMILESCCCCOC(=O)CCCCCCCCC(=O)OCCCC.CCOC(=O)/C=C\C(=O)OCC
InChIInChI=1S/C18H34O4.C8H12O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2;1-3-11-7(9)5-6-8(10)12-4-2/h3-16H2,1-2H3;5-6H,3-4H2,1-2H3/b;6-5-
InChIKeyIVDMASULXWDJHR-JXGYXAOLSA-N
XLogP5.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-O-butyl 1-O-ethyl hexanedioate
CID 22057026
dibutyl heptadecanedioate
CID 87117348
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407

Frequently Asked Questions

What is the IUPAC name of dibutyl decanedioate;diethyl (Z)-but-2-enedioate?
The IUPAC name of dibutyl decanedioate;diethyl (Z)-but-2-enedioate (CID 175520269) is dibutyl decanedioate;diethyl (Z)-but-2-enedioate.
What is the SMILES notation for dibutyl decanedioate;diethyl (Z)-but-2-enedioate?
The canonical SMILES for dibutyl decanedioate;diethyl (Z)-but-2-enedioate is CCCCOC(=O)CCCCCCCCC(=O)OCCCC.CCOC(=O)/C=C\C(=O)OCC.
What is the InChIKey of dibutyl decanedioate;diethyl (Z)-but-2-enedioate?
The InChIKey is IVDMASULXWDJHR-JXGYXAOLSA-N. The full InChI is InChI=1S/C18H34O4.C8H12O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2;1-3-11-7(9)5-6-8(10)12-4-2/h3-16H2,1-2H3;5-6H,3-4H2,1-2H3/b;6-5-.
What are the key properties of dibutyl decanedioate;diethyl (Z)-but-2-enedioate?
dibutyl decanedioate;diethyl (Z)-but-2-enedioate has a molecular weight of 486.65 g/mol, XLogP of 5.46, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl decanedioate;diethyl (Z)-but-2-enedioate is sourced from PubChem (CID 175520269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).