dihexan-2-yl (E)-but-2-enedioate

C16H28O4 — CID 21072086

IUPACdihexan-2-yl (E)-but-2-enedioate
SMILESCCCCC(C)OC(=O)/C=C/C(=O)OC(C)CCCC
InChIInChI=1S/C16H28O4/c1-5-7-9-13(3)19-15(17)11-12-16(18)20-14(4)10-8-6-2/h11-14H,5-10H2,1-4H3/b12-11+
InChIKeyNMWLGMUACXLYQW-VAWYXSNFSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds10

About dihexan-2-yl (E)-but-2-enedioate

dihexan-2-yl (E)-but-2-enedioate (PubChem CID 21072086) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is dihexan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Namedihexan-2-yl (E)-but-2-enedioate
PubChem CID21072086
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namedihexan-2-yl (E)-but-2-enedioate
SMILESCCCCC(C)OC(=O)/C=C/C(=O)OC(C)CCCC
InChIInChI=1S/C16H28O4/c1-5-7-9-13(3)19-15(17)11-12-16(18)20-14(4)10-8-6-2/h11-14H,5-10H2,1-4H3/b12-11+
InChIKeyNMWLGMUACXLYQW-VAWYXSNFSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihexan-2-yl (E)-but-2-enedioate?
The IUPAC name of dihexan-2-yl (E)-but-2-enedioate (CID 21072086) is dihexan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for dihexan-2-yl (E)-but-2-enedioate?
The canonical SMILES for dihexan-2-yl (E)-but-2-enedioate is CCCCC(C)OC(=O)/C=C/C(=O)OC(C)CCCC.
What is the InChIKey of dihexan-2-yl (E)-but-2-enedioate?
The InChIKey is NMWLGMUACXLYQW-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-7-9-13(3)19-15(17)11-12-16(18)20-14(4)10-8-6-2/h11-14H,5-10H2,1-4H3/b12-11+.
What are the key properties of dihexan-2-yl (E)-but-2-enedioate?
dihexan-2-yl (E)-but-2-enedioate has a molecular weight of 284.40 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 21072086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).