3'H-Cyclopropa[1,9] [5,6]fullerene-C60-Ih-3'-butanoic acid 3'-phenyl methyl ester

C72H14O2 — CID 53384373

IUPAC—
SMILESCOC(=O)CCCC1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C613
InChIInChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-59-52-40-32-23-14-12-13-15-18(14)27-34(32)42-43-35(27)33-24(15)26-22-17(13)20-19-16(12)21-25(23)38(40)46-44-30(21)28(19)36-37-29(20)31(22)45-47-39(26)41(33)53-55(43)64(63(66)54(42)52)67-60(53)58(47)62-51(45)49(37)56-48(36)50(44)61(57(46)59)68(71)65(56)69(62)72(67,70)71/h2-4,6-7H,5,8-9H2,1H3
InChIKeyMCEWYIDBDVPMES-UHFFFAOYSA-N
MW910.90 g/mol
LogP18.59
Rot. Bonds5

About 3'H-Cyclopropa[1,9] [5,6]fullerene-C60-Ih-3'-butanoic acid 3'-phenyl methyl ester

3'H-Cyclopropa[1,9] [5,6]fullerene-C60-Ih-3'-butanoic acid 3'-phenyl methyl ester (PubChem CID 53384373) has the molecular formula C72H14O2 and a molecular weight of 910.90 g/mol.

Molecular Properties

Compound Name3'H-Cyclopropa[1,9] [5,6]fullerene-C60-Ih-3'-butanoic acid 3'-phenyl methyl ester
PubChem CID53384373
Molecular FormulaC72H14O2
Molecular Weight910.90 g/mol
Exact Mass910.10
IUPAC Name—
SMILESCOC(=O)CCCC1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C613
InChIInChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-59-52-40-32-23-14-12-13-15-18(14)27-34(32)42-43-35(27)33-24(15)26-22-17(13)20-19-16(12)21-25(23)38(40)46-44-30(21)28(19)36-37-29(20)31(22)45-47-39(26)41(33)53-55(43)64(63(66)54(42)52)67-60(53)58(47)62-51(45)49(37)56-48(36)50(44)61(57(46)59)68(71)65(56)69(62)72(67,70)71/h2-4,6-7H,5,8-9H2,1H3
InChIKeyMCEWYIDBDVPMES-UHFFFAOYSA-N
XLogP18.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.90
LogP ≤ 518.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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[1,9] [5,6]fullerene-C60-Ih-3'-butanoic acid 3'-phenyl methyl ester?
The IUPAC name of 3'H-Cyclopropa[1,9] [5,6]fullerene-C60-Ih-3'-butanoic acid 3'-phenyl methyl ester (CID 53384373) is not available.
What is the SMILES notation for 3'H-Cyclopropa[1,9] [5,6]fullerene-C60-Ih-3'-butanoic acid 3'-phenyl methyl ester?
The canonical SMILES for 3'H-Cyclopropa[1,9] [5,6]fullerene-C60-Ih-3'-butanoic acid 3'-phenyl methyl ester is COC(=O)CCCC1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C613.
What is the InChIKey of 3'H-Cyclopropa[1,9] [5,6]fullerene-C60-Ih-3'-butanoic acid 3'-phenyl methyl ester?
The InChIKey is MCEWYIDBDVPMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H14O2/c1-74-11(73)8-5-9-70(10-6-3-2-4-7-10)71-66-59-52-40-32-23-14-12-13-15-18(14)27-34(32)42-43-35(27)33-24(15)26-22-17(13)20-19-16(12)21-25(23)38(40)46-44-30(21)28(19)36-37-29(20)31(22)45-47-39(26)41(33)53-55(43)64(63(66)54(42)52)67-60(53)58(47)62-51(45)49(37)56-48(36)50(44)61(57(46)59)68(71)65(56)69(62)72(67,70)71/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 3'H-Cyclopropa[1,9] [5,6]fullerene-C60-Ih-3'-butanoic acid 3'-phenyl methyl ester?
3'H-Cyclopropa[1,9] [5,6]fullerene-C60-Ih-3'-butanoic acid 3'-phenyl methyl ester has a molecular weight of 910.90 g/mol, XLogP of 18.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'H-Cyclopropa[1,9] [5,6]fullerene-C60-Ih-3'-butanoic acid 3'-phenyl methyl ester is sourced from PubChem (CID 53384373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).