4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate

C14H24O4 — CID 91725216

IUPAC4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate
SMILESCC(C)CCOC(=O)/C=C/C(=O)OC(C)C(C)C
InChIInChI=1S/C14H24O4/c1-10(2)8-9-17-13(15)6-7-14(16)18-12(5)11(3)4/h6-7,10-12H,8-9H2,1-5H3/b7-6+
InChIKeySUKUBDSKMDHWTI-VOTSOKGWSA-N
MW256.34 g/mol
LogP2.72
Rot. Bonds7

About 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate

4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate (PubChem CID 91725216) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate
PubChem CID91725216
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate
SMILESCC(C)CCOC(=O)/C=C/C(=O)OC(C)C(C)C
InChIInChI=1S/C14H24O4/c1-10(2)8-9-17-13(15)6-7-14(16)18-12(5)11(3)4/h6-7,10-12H,8-9H2,1-5H3/b7-6+
InChIKeySUKUBDSKMDHWTI-VOTSOKGWSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.72
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 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate (CID 91725216) is 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate is CC(C)CCOC(=O)/C=C/C(=O)OC(C)C(C)C.
What is the InChIKey of 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate?
The InChIKey is SUKUBDSKMDHWTI-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H24O4/c1-10(2)8-9-17-13(15)6-7-14(16)18-12(5)11(3)4/h6-7,10-12H,8-9H2,1-5H3/b7-6+.
What are the key properties of 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate?
4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate has a molecular weight of 256.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-methylbutan-2-yl) 1-O-(3-methylbutyl) (E)-but-2-enedioate is sourced from PubChem (CID 91725216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).