[3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate

C22H28O6 — CID 175842945

IUPAC[3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate
SMILESC#CCCCC(=O)OCC(COC(=O)CCCC#C)COC(=O)CCCC#C
InChIInChI=1S/C22H28O6/c1-4-7-10-13-20(23)26-16-19(17-27-21(24)14-11-8-5-2)18-28-22(25)15-12-9-6-3/h1-3,19H,7-18H2
InChIKeyONXVJBMBGMCDDQ-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.64
Rot. Bonds15

About [3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate

[3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate (PubChem CID 175842945) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate.

Molecular Properties

Compound Name[3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate
PubChem CID175842945
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate
SMILESC#CCCCC(=O)OCC(COC(=O)CCCC#C)COC(=O)CCCC#C
InChIInChI=1S/C22H28O6/c1-4-7-10-13-20(23)26-16-19(17-27-21(24)14-11-8-5-2)18-28-22(25)15-12-9-6-3/h1-3,19H,7-18H2
InChIKeyONXVJBMBGMCDDQ-UHFFFAOYSA-N
XLogP2.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(hex-5-ynoyloxymethyl)-3-methoxypropanoic acid
CID 174359628
3-cyanopropyl hex-5-ynoate
CID 88551211
prop-2-ynyl 4-cyanobutanoate
CID 88550712
(2S)-2-amino-6-hex-5-ynoyloxyhexanoic acid
CID 157415496
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
propyl undec-10-ynoate
CID 91697638
5-O-(2-methylpropyl) 1-O-prop-2-ynyl pentanedioate
CID 88549376
[(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate
CID 102589297
1-aminonon-8-yn-4-one
CID 116553278
[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 10580119
ethyl 3-[methyl(pent-4-ynyl)amino]propanoate
CID 115872974
tert-butyl oct-7-ynoate
CID 162776482

Frequently Asked Questions

What is the IUPAC name of [3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate?
The IUPAC name of [3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate (CID 175842945) is [3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate.
What is the SMILES notation for [3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate?
The canonical SMILES for [3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate is C#CCCCC(=O)OCC(COC(=O)CCCC#C)COC(=O)CCCC#C.
What is the InChIKey of [3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate?
The InChIKey is ONXVJBMBGMCDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-4-7-10-13-20(23)26-16-19(17-27-21(24)14-11-8-5-2)18-28-22(25)15-12-9-6-3/h1-3,19H,7-18H2.
What are the key properties of [3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate?
[3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate has a molecular weight of 388.46 g/mol, XLogP of 2.64, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hex-5-ynoyloxy-2-(hex-5-ynoyloxymethyl)propyl] hex-5-ynoate is sourced from PubChem (CID 175842945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).