dibutyl (Z)-but-2-enedioate;ethane-1,2-diol

C14H26O6 — CID 175061979

IUPACdibutyl (Z)-but-2-enedioate;ethane-1,2-diol
SMILESCCCCOC(=O)/C=C\C(=O)OCCCC.OCCO
InChIInChI=1S/C12H20O4.C2H6O2/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;3-1-2-4/h7-8H,3-6,9-10H2,1-2H3;3-4H,1-2H2/b8-7-;
InChIKeyHQHGTKRQWIFZRF-CFYXSCKTSA-N
MW290.36 g/mol
LogP1.20
Rot. Bonds9

About dibutyl (Z)-but-2-enedioate;ethane-1,2-diol

dibutyl (Z)-but-2-enedioate;ethane-1,2-diol (PubChem CID 175061979) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is dibutyl (Z)-but-2-enedioate;ethane-1,2-diol.

Molecular Properties

Compound Namedibutyl (Z)-but-2-enedioate;ethane-1,2-diol
PubChem CID175061979
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Namedibutyl (Z)-but-2-enedioate;ethane-1,2-diol
SMILESCCCCOC(=O)/C=C\C(=O)OCCCC.OCCO
InChIInChI=1S/C12H20O4.C2H6O2/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;3-1-2-4/h7-8H,3-6,9-10H2,1-2H3;3-4H,1-2H2/b8-7-;
InChIKeyHQHGTKRQWIFZRF-CFYXSCKTSA-N
XLogP1.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

CID 57489595
CID 57489595
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
1-O-butyl 4-O-(2-methoxyethyl) (Z)-but-2-enedioate
CID 87125961
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
dihexyl (Z)-but-2-enedioate
CID 5271573

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-but-2-enedioate;ethane-1,2-diol?
The IUPAC name of dibutyl (Z)-but-2-enedioate;ethane-1,2-diol (CID 175061979) is dibutyl (Z)-but-2-enedioate;ethane-1,2-diol.
What is the SMILES notation for dibutyl (Z)-but-2-enedioate;ethane-1,2-diol?
The canonical SMILES for dibutyl (Z)-but-2-enedioate;ethane-1,2-diol is CCCCOC(=O)/C=C\C(=O)OCCCC.OCCO.
What is the InChIKey of dibutyl (Z)-but-2-enedioate;ethane-1,2-diol?
The InChIKey is HQHGTKRQWIFZRF-CFYXSCKTSA-N. The full InChI is InChI=1S/C12H20O4.C2H6O2/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;3-1-2-4/h7-8H,3-6,9-10H2,1-2H3;3-4H,1-2H2/b8-7-;.
What are the key properties of dibutyl (Z)-but-2-enedioate;ethane-1,2-diol?
dibutyl (Z)-but-2-enedioate;ethane-1,2-diol has a molecular weight of 290.36 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-but-2-enedioate;ethane-1,2-diol is sourced from PubChem (CID 175061979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).