dihexyl but-2-enedioate

C16H28O4 — CID 29467

IUPACdihexyl but-2-enedioate
SMILESCCCCCCOC(=O)C=CC(=O)OCCCCCC
InChIInChI=1S/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3
InChIKeyQMCVOSQFZZCSLN-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds12

About dihexyl but-2-enedioate

dihexyl but-2-enedioate (PubChem CID 29467) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is dihexyl but-2-enedioate.

Molecular Properties

Compound Namedihexyl but-2-enedioate
PubChem CID29467
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namedihexyl but-2-enedioate
SMILESCCCCCCOC(=O)C=CC(=O)OCCCCCC
InChIInChI=1S/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3
InChIKeyQMCVOSQFZZCSLN-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of dihexyl but-2-enedioate?
The IUPAC name of dihexyl but-2-enedioate (CID 29467) is dihexyl but-2-enedioate.
What is the SMILES notation for dihexyl but-2-enedioate?
The canonical SMILES for dihexyl but-2-enedioate is CCCCCCOC(=O)C=CC(=O)OCCCCCC.
What is the InChIKey of dihexyl but-2-enedioate?
The InChIKey is QMCVOSQFZZCSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3.
What are the key properties of dihexyl but-2-enedioate?
dihexyl but-2-enedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl but-2-enedioate is sourced from PubChem (CID 29467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).