butane;dipropan-2-yl (E)-but-2-enedioate

C14H26O4 — CID 90185025

IUPACbutane;dipropan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OC(C)C.CCCC
InChIInChI=1S/C10H16O4.C4H10/c1-7(2)13-9(11)5-6-10(12)14-8(3)4;1-3-4-2/h5-8H,1-4H3;3-4H2,1-2H3/b6-5+;
InChIKeyJZOJYNQLDNAUCH-IPZCTEOASA-N
MW258.36 g/mol
LogP3.25
Rot. Bonds5

About butane;dipropan-2-yl (E)-but-2-enedioate

butane;dipropan-2-yl (E)-but-2-enedioate (PubChem CID 90185025) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is butane;dipropan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Namebutane;dipropan-2-yl (E)-but-2-enedioate
PubChem CID90185025
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namebutane;dipropan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OC(C)C.CCCC
InChIInChI=1S/C10H16O4.C4H10/c1-7(2)13-9(11)5-6-10(12)14-8(3)4;1-3-4-2/h5-8H,1-4H3;3-4H2,1-2H3/b6-5+;
InChIKeyJZOJYNQLDNAUCH-IPZCTEOASA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;dipropan-2-yl (E)-but-2-enedioate?
The IUPAC name of butane;dipropan-2-yl (E)-but-2-enedioate (CID 90185025) is butane;dipropan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for butane;dipropan-2-yl (E)-but-2-enedioate?
The canonical SMILES for butane;dipropan-2-yl (E)-but-2-enedioate is CC(C)OC(=O)/C=C/C(=O)OC(C)C.CCCC.
What is the InChIKey of butane;dipropan-2-yl (E)-but-2-enedioate?
The InChIKey is JZOJYNQLDNAUCH-IPZCTEOASA-N. The full InChI is InChI=1S/C10H16O4.C4H10/c1-7(2)13-9(11)5-6-10(12)14-8(3)4;1-3-4-2/h5-8H,1-4H3;3-4H2,1-2H3/b6-5+;.
What are the key properties of butane;dipropan-2-yl (E)-but-2-enedioate?
butane;dipropan-2-yl (E)-but-2-enedioate has a molecular weight of 258.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;dipropan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 90185025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).