bis(but-1-enyl) hexanedioate

C14H22O4 — CID 154102434

IUPACbis(but-1-enyl) hexanedioate
SMILESCCC=COC(=O)CCCCC(=O)OC=CCC
InChIInChI=1S/C14H22O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyCJRJZHSSTUXKTN-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.48
Rot. Bonds9

About bis(but-1-enyl) hexanedioate

bis(but-1-enyl) hexanedioate (PubChem CID 154102434) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is bis(but-1-enyl) hexanedioate.

Molecular Properties

Compound Namebis(but-1-enyl) hexanedioate
PubChem CID154102434
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namebis(but-1-enyl) hexanedioate
SMILESCCC=COC(=O)CCCCC(=O)OC=CCC
InChIInChI=1S/C14H22O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyCJRJZHSSTUXKTN-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-but-1-enoxy-10-oxodecanoic acid
CID 141244571
azane;[(E)-but-1-enyl] octadecanoate;ethene
CID 173420288
[(E)-but-1-enyl] dec-9-enoate
CID 140786901
[(E)-but-1-enyl] (Z)-octadec-9-enoate
CID 140786894
pent-1-enyl hexanoate
CID 54364167
hex-1-enyl hexanoate
CID 54423513
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815
but-1-enyl 2-sulfanylacetate
CID 140996495
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
hexa-1,3-dienyl butanoate
CID 140756299

Frequently Asked Questions

What is the IUPAC name of bis(but-1-enyl) hexanedioate?
The IUPAC name of bis(but-1-enyl) hexanedioate (CID 154102434) is bis(but-1-enyl) hexanedioate.
What is the SMILES notation for bis(but-1-enyl) hexanedioate?
The canonical SMILES for bis(but-1-enyl) hexanedioate is CCC=COC(=O)CCCCC(=O)OC=CCC.
What is the InChIKey of bis(but-1-enyl) hexanedioate?
The InChIKey is CJRJZHSSTUXKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of bis(but-1-enyl) hexanedioate?
bis(but-1-enyl) hexanedioate has a molecular weight of 254.33 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-1-enyl) hexanedioate is sourced from PubChem (CID 154102434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).