bis(hex-3-ynyl) oxalate

C14H18O4 — CID 175024921

IUPACbis(hex-3-ynyl) oxalate
SMILESCCC#CCCOC(=O)C(=O)OCCC#CCC
InChIInChI=1S/C14H18O4/c1-3-5-7-9-11-17-13(15)14(16)18-12-10-8-6-4-2/h3-4,9-12H2,1-2H3
InChIKeyMTMIHXUHKQRNIH-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.68
Rot. Bonds4

About bis(hex-3-ynyl) oxalate

bis(hex-3-ynyl) oxalate (PubChem CID 175024921) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is bis(hex-3-ynyl) oxalate.

Molecular Properties

Compound Namebis(hex-3-ynyl) oxalate
PubChem CID175024921
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namebis(hex-3-ynyl) oxalate
SMILESCCC#CCCOC(=O)C(=O)OCCC#CCC
InChIInChI=1S/C14H18O4/c1-3-5-7-9-11-17-13(15)14(16)18-12-10-8-6-4-2/h3-4,9-12H2,1-2H3
InChIKeyMTMIHXUHKQRNIH-UHFFFAOYSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hex-3-ynyl acetate
CID 11622344
hex-3-ynyl 4-methoxybenzoate
CID 122365830
undec-8-ynyl propanoate
CID 132532033
diethyl 2-hex-3-ynylpropanedioate
CID 57494783
5-acetyloxypent-3-ynyl acetate
CID 58361952
oct-3-ynyl pentanoate
CID 175496394
pent-3-ynyl propanoate
CID 131155733
pent-2-ynyl acetate
CID 11062392
oct-3-ynyl 2-bromoacetate
CID 54084086
5-O-dodec-9-ynyl 1-O-propyl pentanedioate
CID 91708269
2-(2-oxopropanoyloxy)ethyl 2-oxopropanoate
CID 88878043
carbonic acid;non-3-yne
CID 87169900

Frequently Asked Questions

What is the IUPAC name of bis(hex-3-ynyl) oxalate?
The IUPAC name of bis(hex-3-ynyl) oxalate (CID 175024921) is bis(hex-3-ynyl) oxalate.
What is the SMILES notation for bis(hex-3-ynyl) oxalate?
The canonical SMILES for bis(hex-3-ynyl) oxalate is CCC#CCCOC(=O)C(=O)OCCC#CCC.
What is the InChIKey of bis(hex-3-ynyl) oxalate?
The InChIKey is MTMIHXUHKQRNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-5-7-9-11-17-13(15)14(16)18-12-10-8-6-4-2/h3-4,9-12H2,1-2H3.
What are the key properties of bis(hex-3-ynyl) oxalate?
bis(hex-3-ynyl) oxalate has a molecular weight of 250.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hex-3-ynyl) oxalate is sourced from PubChem (CID 175024921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).