dihexan-3-yl (E)-but-2-enedioate

C16H28O4 — CID 87334648

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

About dihexan-3-yl (E)-but-2-enedioate

dihexan-3-yl (E)-but-2-enedioate (PubChem CID 87334648) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is dihexan-3-yl (E)-but-2-enedioate.

Molecular Properties

Compound Namedihexan-3-yl (E)-but-2-enedioate
PubChem CID87334648
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namedihexan-3-yl (E)-but-2-enedioate
SMILESCCCC(CC)OC(=O)/C=C/C(=O)OC(CC)CCC
InChIInChI=1S/C16H28O4/c1-5-9-13(7-3)19-15(17)11-12-16(18)20-14(8-4)10-6-2/h11-14H,5-10H2,1-4H3/b12-11+
InChIKeyHHLWMGRFYRRHBH-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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Related Compounds

Dibutyl maleate
CID 5271569
Dibutyl fumarate
CID 5271570
Diisopropyl fumarate
CID 5357078
Dihexyl fumarate
CID 5271574
Hexyl crotonate
CID 5366038
Diisopropyl maleate
CID 5369190
Diamyl maleate
CID 5271571
2-Butenedioic acid (2Z)-, bis(1-methylethyl) ester
CID 23711
Dipropyl maleate
CID 5271567
Butyl (Z,Z)-6,6-dibutyl-4,8,11-trioxo-5,7,12-trioxa-6-stannahexadeca-2,9-dienoate
CID 16683075
Bis(2-methoxy-1-methylethyl) maleate
CID 87238723
Dicyclohexyl maleate
CID 5354318

Frequently Asked Questions

What is the IUPAC name of dihexan-3-yl (E)-but-2-enedioate?
The IUPAC name of dihexan-3-yl (E)-but-2-enedioate (CID 87334648) is dihexan-3-yl (E)-but-2-enedioate.
What is the SMILES notation for dihexan-3-yl (E)-but-2-enedioate?
The canonical SMILES for dihexan-3-yl (E)-but-2-enedioate is CCCC(CC)OC(=O)/C=C/C(=O)OC(CC)CCC.
What is the InChIKey of dihexan-3-yl (E)-but-2-enedioate?
The InChIKey is HHLWMGRFYRRHBH-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-9-13(7-3)19-15(17)11-12-16(18)20-14(8-4)10-6-2/h11-14H,5-10H2,1-4H3/b12-11+.
What are the key properties of dihexan-3-yl (E)-but-2-enedioate?
dihexan-3-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-3-yl (E)-but-2-enedioate is sourced from PubChem (CID 87334648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).