14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene

C32H40O10 — CID 46202195

IUPAC14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene
SMILESC#CCOCc1cc2cc(c1)OCCOCCOCCOc1cc(COCC#C)cc(c1)OCCOCCOCCO2
InChIInChI=1S/C32H40O10/c1-3-5-37-25-27-19-29-23-30(20-27)40-16-12-34-8-10-36-14-18-42-32-22-28(26-38-6-4-2)21-31(24-32)41-17-13-35-9-7-33-11-15-39-29/h1-2,19-24H,5-18,25-26H2
InChIKeyCEDOKYBBHBMFJN-UHFFFAOYSA-N
MW584.66 g/mol
LogP3.28
Rot. Bonds6

About 14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene

14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene (PubChem CID 46202195) has the molecular formula C32H40O10 and a molecular weight of 584.66 g/mol. Its IUPAC name is 14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene.

Molecular Properties

Compound Name14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene
PubChem CID46202195
Molecular FormulaC32H40O10
Molecular Weight584.66 g/mol
Exact Mass584.26
IUPAC Name14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene
SMILESC#CCOCc1cc2cc(c1)OCCOCCOCCOc1cc(COCC#C)cc(c1)OCCOCCOCCO2
InChIInChI=1S/C32H40O10/c1-3-5-37-25-27-19-29-23-30(20-27)40-16-12-34-8-10-36-14-18-42-32-22-28(26-38-6-4-2)21-31(24-32)41-17-13-35-9-7-33-11-15-39-29/h1-2,19-24H,5-18,25-26H2
InChIKeyCEDOKYBBHBMFJN-UHFFFAOYSA-N
XLogP3.28
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene?
The IUPAC name of 14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene (CID 46202195) is 14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene.
What is the SMILES notation for 14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene?
The canonical SMILES for 14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene is C#CCOCc1cc2cc(c1)OCCOCCOCCOc1cc(COCC#C)cc(c1)OCCOCCOCCO2.
What is the InChIKey of 14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene?
The InChIKey is CEDOKYBBHBMFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O10/c1-3-5-37-25-27-19-29-23-30(20-27)40-16-12-34-8-10-36-14-18-42-32-22-28(26-38-6-4-2)21-31(24-32)41-17-13-35-9-7-33-11-15-39-29/h1-2,19-24H,5-18,25-26H2.
What are the key properties of 14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene?
14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene has a molecular weight of 584.66 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14,29-bis(prop-2-ynoxymethyl)-2,5,8,11,17,20,23,26-octaoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene is sourced from PubChem (CID 46202195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).