3'H-Cyclopropa[7,22][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester

C82H14O2 — CID 138394481

IUPAC—
SMILESCOC(=O)CCCC1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%14c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c%13c9c%10c9c%10c%14c%11c%11c2c2c4c4c%12c5c6c5c4c4c2c%11c%10c2c9c%13c8c5c24)C713
InChIInChI=1S/C82H14O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-49-38-28-18-13-12-14-16-15(13)22-26-27-23(16)31-29-19(14)25-21-17(12)20-24(18)34(38)45-40-32(20)33(21)41-46-35(25)39(29)50-52-43(31)48-37(27)44-36(26)47-42(30(22)28)51(49)64-57(47)66-59(44)67-58(48)65(52)73-69-61(50)56(46)63-54(41)53(40)62(55(45)60)70(76)71(63)77(69)82(80,81)79(73)75(67)74(66)78(81)72(64)68/h2-4,6-7H,5,8-9H2,1H3
InChIKeySQLNUUIIZBZEGS-UHFFFAOYSA-N
MW1031.01 g/mol
LogP21.54
Rot. Bonds5

About 3'H-Cyclopropa[7,22][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester

3'H-Cyclopropa[7,22][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester (PubChem CID 138394481) has the molecular formula C82H14O2 and a molecular weight of 1031.01 g/mol.

Molecular Properties

Compound Name3'H-Cyclopropa[7,22][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester
PubChem CID138394481
Molecular FormulaC82H14O2
Molecular Weight1031.01 g/mol
Exact Mass1030.10
IUPAC Name—
SMILESCOC(=O)CCCC1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%14c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c%13c9c%10c9c%10c%14c%11c%11c2c2c4c4c%12c5c6c5c4c4c2c%11c%10c2c9c%13c8c5c24)C713
InChIInChI=1S/C82H14O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-49-38-28-18-13-12-14-16-15(13)22-26-27-23(16)31-29-19(14)25-21-17(12)20-24(18)34(38)45-40-32(20)33(21)41-46-35(25)39(29)50-52-43(31)48-37(27)44-36(26)47-42(30(22)28)51(49)64-57(47)66-59(44)67-58(48)65(52)73-69-61(50)56(46)63-54(41)53(40)62(55(45)60)70(76)71(63)77(69)82(80,81)79(73)75(67)74(66)78(81)72(64)68/h2-4,6-7H,5,8-9H2,1H3
InChIKeySQLNUUIIZBZEGS-UHFFFAOYSA-N
XLogP21.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.01
LogP ≤ 521.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3'H-Cyclopropa[7,22][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester?
The IUPAC name of 3'H-Cyclopropa[7,22][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester (CID 138394481) is not available.
What is the SMILES notation for 3'H-Cyclopropa[7,22][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester?
The canonical SMILES for 3'H-Cyclopropa[7,22][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester is COC(=O)CCCC1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%14c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c%13c9c%10c9c%10c%14c%11c%11c2c2c4c4c%12c5c6c5c4c4c2c%11c%10c2c9c%13c8c5c24)C713.
What is the InChIKey of 3'H-Cyclopropa[7,22][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester?
The InChIKey is SQLNUUIIZBZEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H14O2/c1-84-11(83)8-5-9-80(10-6-3-2-4-7-10)81-76-68-60-49-38-28-18-13-12-14-16-15(13)22-26-27-23(16)31-29-19(14)25-21-17(12)20-24(18)34(38)45-40-32(20)33(21)41-46-35(25)39(29)50-52-43(31)48-37(27)44-36(26)47-42(30(22)28)51(49)64-57(47)66-59(44)67-58(48)65(52)73-69-61(50)56(46)63-54(41)53(40)62(55(45)60)70(76)71(63)77(69)82(80,81)79(73)75(67)74(66)78(81)72(64)68/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 3'H-Cyclopropa[7,22][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester?
3'H-Cyclopropa[7,22][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester has a molecular weight of 1031.01 g/mol, XLogP of 21.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'H-Cyclopropa[7,22][5,6]fullerene-C70-D5h(6)-3'-butanoic acid, 3'-phenyl-, methyl ester is sourced from PubChem (CID 138394481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).