bis(prop-2-enyl) hexanedioate

C12H18O4 — CID 18139

IUPACbis(prop-2-enyl) hexanedioate
SMILESC=CCOC(=O)CCCCC(=O)OCC=C
InChIInChI=1S/C12H18O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-4H,1-2,5-10H2
InChIKeyFPODCVUTIPDRTE-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds9

About bis(prop-2-enyl) hexanedioate

bis(prop-2-enyl) hexanedioate (PubChem CID 18139) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is bis(prop-2-enyl) hexanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) hexanedioate
PubChem CID18139
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebis(prop-2-enyl) hexanedioate
SMILESC=CCOC(=O)CCCCC(=O)OCC=C
InChIInChI=1S/C12H18O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-4H,1-2,5-10H2
InChIKeyFPODCVUTIPDRTE-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Allyl nonanoate
CID 61410
Allyl octanoate
CID 20219
Allyl caproate
CID 31266
Allyl Heptanoate
CID 8878
Allyl valerate
CID 80606
Prenyl caproate
CID 173534
Allyl decanoate
CID 93831
Decanedioic acid, 1,10-di-2-propen-1-yl ester
CID 76588
Allyl laurate
CID 95150
Allyl undecanoate
CID 87045
Diallyl azelate
CID 233714
Hexanoic acid, 2-butenyl ester
CID 5369196

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) hexanedioate?
The IUPAC name of bis(prop-2-enyl) hexanedioate (CID 18139) is bis(prop-2-enyl) hexanedioate.
What is the SMILES notation for bis(prop-2-enyl) hexanedioate?
The canonical SMILES for bis(prop-2-enyl) hexanedioate is C=CCOC(=O)CCCCC(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) hexanedioate?
The InChIKey is FPODCVUTIPDRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-9-15-11(13)7-5-6-8-12(14)16-10-4-2/h3-4H,1-2,5-10H2.
What are the key properties of bis(prop-2-enyl) hexanedioate?
bis(prop-2-enyl) hexanedioate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) hexanedioate is sourced from PubChem (CID 18139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).