bis(4-methylpentan-2-yl) but-2-enedioate

C16H28O4 — CID 7760

IUPACbis(4-methylpentan-2-yl) but-2-enedioate
SMILESCC(C)CC(C)OC(=O)C=CC(=O)OC(C)CC(C)C
InChIInChI=1S/C16H28O4/c1-11(2)9-13(5)19-15(17)7-8-16(18)20-14(6)10-12(3)4/h7-8,11-14H,9-10H2,1-6H3
InChIKeyNZQQFMVULBBDSP-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.50
Rot. Bonds8

About bis(4-methylpentan-2-yl) but-2-enedioate

bis(4-methylpentan-2-yl) but-2-enedioate (PubChem CID 7760) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is bis(4-methylpentan-2-yl) but-2-enedioate.

Molecular Properties

Compound Namebis(4-methylpentan-2-yl) but-2-enedioate
PubChem CID7760
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namebis(4-methylpentan-2-yl) but-2-enedioate
SMILESCC(C)CC(C)OC(=O)C=CC(=O)OC(C)CC(C)C
InChIInChI=1S/C16H28O4/c1-11(2)9-13(5)19-15(17)7-8-16(18)20-14(6)10-12(3)4/h7-8,11-14H,9-10H2,1-6H3
InChIKeyNZQQFMVULBBDSP-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.50
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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Related Compounds

Diisopropyl fumarate
CID 5357078
Diisopropyl maleate
CID 5369190
2-Butenedioic acid (2Z)-, bis(1-methylethyl) ester
CID 23711
Diisobutyl fumarate
CID 5373437
2-Butenoic acid, 3-methylbutyl ester
CID 117478
Diisobutyl maleate
CID 5369200
Bis(1,3-dimethylbutyl) 2-butenedioate
CID 6437285
2-Butenoic acid, 1,3-dimethylbutyl ester
CID 6440993
2-Butenedioic acid (2Z)-, bis(1,3-dimethylbutyl) ester
CID 6433149
1,3-Dimethylbutyl 2-butenoate
CID 161859
2-Butenoic acid, 1-ethyl-2-methylpropyl ester, (2E)-
CID 90266236
Isopentyl 2-butenoate
CID 5463065

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentan-2-yl) but-2-enedioate?
The IUPAC name of bis(4-methylpentan-2-yl) but-2-enedioate (CID 7760) is bis(4-methylpentan-2-yl) but-2-enedioate.
What is the SMILES notation for bis(4-methylpentan-2-yl) but-2-enedioate?
The canonical SMILES for bis(4-methylpentan-2-yl) but-2-enedioate is CC(C)CC(C)OC(=O)C=CC(=O)OC(C)CC(C)C.
What is the InChIKey of bis(4-methylpentan-2-yl) but-2-enedioate?
The InChIKey is NZQQFMVULBBDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-11(2)9-13(5)19-15(17)7-8-16(18)20-14(6)10-12(3)4/h7-8,11-14H,9-10H2,1-6H3.
What are the key properties of bis(4-methylpentan-2-yl) but-2-enedioate?
bis(4-methylpentan-2-yl) but-2-enedioate has a molecular weight of 284.40 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentan-2-yl) but-2-enedioate is sourced from PubChem (CID 7760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).