buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate

C97H112O16 — CID 162246347

IUPACbuta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate
SMILESC#CCC(CC#C)(C(=O)OCC)C(=O)OCC.C=C=C=C.CCCCC1(CCCC)c2cc(-c3cc4c(cc3CO)CC(C(=O)OCC)(C(=O)OCC)C4)ccc2-c2ccc(-c3cc4c(cc3CO)CC(C(=O)OCC)(C(=O)OCC)C4)cc21.CCCCC1(CCCC)c2cc(C#CCO)ccc2-c2ccc(C#CCO)cc21
InChIInChI=1S/C53H62O10.C27H30O2.C13H16O4.C4H4/c1-7-13-19-51(20-14-8-2)45-25-33(43-23-37-29-52(47(56)60-9-3,48(57)61-10-4)27-35(37)21-39(43)31-54)15-17-41(45)42-18-16-34(26-46(42)51)44-24-38-30-53(49(58)62-11-5,50(59)63-12-6)28-36(38)22-40(44)32-55;1-3-5-15-27(16-6-4-2)25-19-21(9-7-17-28)11-13-23(25)24-14-12-22(10-8-18-29)20-26(24)27;1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4;1-3-4-2/h15-18,21-26,54-55H,7-14,19-20,27-32H2,1-6H3;11-14,19-20,28-29H,3-6,15-18H2,1-2H3;1-2H,7-10H2,3-4H3;1-2H2
InChIKeyZXJPBHPOPJZJSD-UHFFFAOYSA-N
MW1533.95 g/mol
LogP16.35
Rot. Bonds30

About buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate

buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate (PubChem CID 162246347) has the molecular formula C97H112O16 and a molecular weight of 1533.95 g/mol. Its IUPAC name is buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate.

Molecular Properties

Compound Namebuta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate
PubChem CID162246347
Molecular FormulaC97H112O16
Molecular Weight1533.95 g/mol
Exact Mass1532.80
IUPAC Namebuta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate
SMILESC#CCC(CC#C)(C(=O)OCC)C(=O)OCC.C=C=C=C.CCCCC1(CCCC)c2cc(-c3cc4c(cc3CO)CC(C(=O)OCC)(C(=O)OCC)C4)ccc2-c2ccc(-c3cc4c(cc3CO)CC(C(=O)OCC)(C(=O)OCC)C4)cc21.CCCCC1(CCCC)c2cc(C#CCO)ccc2-c2ccc(C#CCO)cc21
InChIInChI=1S/C53H62O10.C27H30O2.C13H16O4.C4H4/c1-7-13-19-51(20-14-8-2)45-25-33(43-23-37-29-52(47(56)60-9-3,48(57)61-10-4)27-35(37)21-39(43)31-54)15-17-41(45)42-18-16-34(26-46(42)51)44-24-38-30-53(49(58)62-11-5,50(59)63-12-6)28-36(38)22-40(44)32-55;1-3-5-15-27(16-6-4-2)25-19-21(9-7-17-28)11-13-23(25)24-14-12-22(10-8-18-29)20-26(24)27;1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4;1-3-4-2/h15-18,21-26,54-55H,7-14,19-20,27-32H2,1-6H3;11-14,19-20,28-29H,3-6,15-18H2,1-2H3;1-2H,7-10H2,3-4H3;1-2H2
InChIKeyZXJPBHPOPJZJSD-UHFFFAOYSA-N
XLogP16.35
TPSA238.72 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.95
LogP ≤ 516.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate?
The IUPAC name of buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate (CID 162246347) is buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate.
What is the SMILES notation for buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate?
The canonical SMILES for buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate is C#CCC(CC#C)(C(=O)OCC)C(=O)OCC.C=C=C=C.CCCCC1(CCCC)c2cc(-c3cc4c(cc3CO)CC(C(=O)OCC)(C(=O)OCC)C4)ccc2-c2ccc(-c3cc4c(cc3CO)CC(C(=O)OCC)(C(=O)OCC)C4)cc21.CCCCC1(CCCC)c2cc(C#CCO)ccc2-c2ccc(C#CCO)cc21.
What is the InChIKey of buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate?
The InChIKey is ZXJPBHPOPJZJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62O10.C27H30O2.C13H16O4.C4H4/c1-7-13-19-51(20-14-8-2)45-25-33(43-23-37-29-52(47(56)60-9-3,48(57)61-10-4)27-35(37)21-39(43)31-54)15-17-41(45)42-18-16-34(26-46(42)51)44-24-38-30-53(49(58)62-11-5,50(59)63-12-6)28-36(38)22-40(44)32-55;1-3-5-15-27(16-6-4-2)25-19-21(9-7-17-28)11-13-23(25)24-14-12-22(10-8-18-29)20-26(24)27;1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4;1-3-4-2/h15-18,21-26,54-55H,7-14,19-20,27-32H2,1-6H3;11-14,19-20,28-29H,3-6,15-18H2,1-2H3;1-2H,7-10H2,3-4H3;1-2H2.
What are the key properties of buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate?
buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate has a molecular weight of 1533.95 g/mol, XLogP of 16.35, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,2,3-triene;3-[9,9-dibutyl-7-(3-hydroxyprop-1-ynyl)fluoren-2-yl]prop-2-yn-1-ol;diethyl 5-[7-[2,2-bis(ethoxycarbonyl)-6-(hydroxymethyl)-1,3-dihydroinden-5-yl]-9,9-dibutylfluoren-2-yl]-6-(hydroxymethyl)-1,3-dihydroindene-2,2-dicarboxylate;diethyl 2,2-bis(prop-2-ynyl)propanedioate is sourced from PubChem (CID 162246347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).