bis(hepta-3,5-diynyl) hexanedioate

C20H22O4 — CID 102451688

IUPACbis(hepta-3,5-diynyl) hexanedioate
SMILESCC#CC#CCCOC(=O)CCCCC(=O)OCCC#CC#CC
InChIInChI=1S/C20H22O4/c1-3-5-7-9-13-17-23-19(21)15-11-12-16-20(22)24-18-14-10-8-6-4-2/h11-18H2,1-2H3
InChIKeyXLGMDFUPYLWKHA-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.47
Rot. Bonds9

About bis(hepta-3,5-diynyl) hexanedioate

bis(hepta-3,5-diynyl) hexanedioate (PubChem CID 102451688) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is bis(hepta-3,5-diynyl) hexanedioate.

Molecular Properties

Compound Namebis(hepta-3,5-diynyl) hexanedioate
PubChem CID102451688
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namebis(hepta-3,5-diynyl) hexanedioate
SMILESCC#CC#CCCOC(=O)CCCCC(=O)OCCC#CC#CC
InChIInChI=1S/C20H22O4/c1-3-5-7-9-13-17-23-19(21)15-11-12-16-20(22)24-18-14-10-8-6-4-2/h11-18H2,1-2H3
InChIKeyXLGMDFUPYLWKHA-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(tetradeca-10,12-diynoyloxy)propanoic acid
CID 20576095
oct-3-ynyl pentanoate
CID 175496394
2-methoxyethyl tricosa-10,12-diynoate
CID 154199637
pent-3-ynyl propanoate
CID 131155733
non-3-ynyl 8-bromooctanoate
CID 164551867
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl tricosa-10,12-diynoate
CID 23374178
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-methoxyethyl 5-methoxypentanoate
CID 58454735
pentyl hexanoate
CID 10886
dibutyl heptadecanedioate
CID 87117348
2-henicosanoyloxyethyl henicosanoate
CID 54483902

Frequently Asked Questions

What is the IUPAC name of bis(hepta-3,5-diynyl) hexanedioate?
The IUPAC name of bis(hepta-3,5-diynyl) hexanedioate (CID 102451688) is bis(hepta-3,5-diynyl) hexanedioate.
What is the SMILES notation for bis(hepta-3,5-diynyl) hexanedioate?
The canonical SMILES for bis(hepta-3,5-diynyl) hexanedioate is CC#CC#CCCOC(=O)CCCCC(=O)OCCC#CC#CC.
What is the InChIKey of bis(hepta-3,5-diynyl) hexanedioate?
The InChIKey is XLGMDFUPYLWKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-3-5-7-9-13-17-23-19(21)15-11-12-16-20(22)24-18-14-10-8-6-4-2/h11-18H2,1-2H3.
What are the key properties of bis(hepta-3,5-diynyl) hexanedioate?
bis(hepta-3,5-diynyl) hexanedioate has a molecular weight of 326.39 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hepta-3,5-diynyl) hexanedioate is sourced from PubChem (CID 102451688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).