dihexyl (Z)-but-2-enedioate

C16H28O4 — CID 5271573

IUPACdihexyl (Z)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C\C(=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/b12-11-
InChIKeyQMCVOSQFZZCSLN-QXMHVHEDSA-N
MW284.40 g/mol
LogP3.79
Rot. Bonds12

About dihexyl (Z)-but-2-enedioate

dihexyl (Z)-but-2-enedioate (PubChem CID 5271573) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is dihexyl (Z)-but-2-enedioate.

Molecular Properties

Compound Namedihexyl (Z)-but-2-enedioate
PubChem CID5271573
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namedihexyl (Z)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C\C(=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/b12-11-
InChIKeyQMCVOSQFZZCSLN-QXMHVHEDSA-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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Related Compounds

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
heptyl (Z)-4-amino-4-oxobut-2-enoate
CID 139644348
ditetradecyl (Z)-but-2-enedioate;sulfuric acid
CID 87559442

Frequently Asked Questions

What is the IUPAC name of dihexyl (Z)-but-2-enedioate?
The IUPAC name of dihexyl (Z)-but-2-enedioate (CID 5271573) is dihexyl (Z)-but-2-enedioate.
What is the SMILES notation for dihexyl (Z)-but-2-enedioate?
The canonical SMILES for dihexyl (Z)-but-2-enedioate is CCCCCCOC(=O)/C=C\C(=O)OCCCCCC.
What is the InChIKey of dihexyl (Z)-but-2-enedioate?
The InChIKey is QMCVOSQFZZCSLN-QXMHVHEDSA-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/b12-11-.
What are the key properties of dihexyl (Z)-but-2-enedioate?
dihexyl (Z)-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 (Z)-but-2-enedioate is sourced from PubChem (CID 5271573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).