CID 73333949

C85H28O6 — CID 73333949

IUPAC—
SMILESO=C(OCCCCCCCCOC(=O)C1(C(=O)OCc2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713)c1ccccc1
InChIInChI=1S/C85H28O6/c86-80(21-15-9-6-10-16-21)89-17-11-3-1-2-4-12-18-90-81(87)85(82(88)91-19-20-13-7-5-8-14-20)83-76-68-60-50-40-32-24-22-23-26-30-28(24)36-44-38(30)48-42-34(26)35-27(23)31-29-25(22)33(32)41-47-37(29)45-39(31)49-43(35)53-52(42)62-56(48)66-58(44)64(54(60)46(36)40)72(76)74(66)78-70(62)71-63(53)57(49)67-59(45)65-55(47)61(51(41)50)69(68)77(83)73(65)75(67)79(71)84(78,83)85/h5-10,13-16H,1-4,11-12,17-19H2
InChIKeyGRDUKVYIWYZCQX-UHFFFAOYSA-N
MW1145.15 g/mol
LogP20.78
Rot. Bonds14

About CID 73333949

CID 73333949 (PubChem CID 73333949) has the molecular formula C85H28O6 and a molecular weight of 1145.15 g/mol.

Molecular Properties

Compound NameCID 73333949
PubChem CID73333949
Molecular FormulaC85H28O6
Molecular Weight1145.15 g/mol
Exact Mass1144.19
IUPAC Name—
SMILESO=C(OCCCCCCCCOC(=O)C1(C(=O)OCc2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713)c1ccccc1
InChIInChI=1S/C85H28O6/c86-80(21-15-9-6-10-16-21)89-17-11-3-1-2-4-12-18-90-81(87)85(82(88)91-19-20-13-7-5-8-14-20)83-76-68-60-50-40-32-24-22-23-26-30-28(24)36-44-38(30)48-42-34(26)35-27(23)31-29-25(22)33(32)41-47-37(29)45-39(31)49-43(35)53-52(42)62-56(48)66-58(44)64(54(60)46(36)40)72(76)74(66)78-70(62)71-63(53)57(49)67-59(45)65-55(47)61(51(41)50)69(68)77(83)73(65)75(67)79(71)84(78,83)85/h5-10,13-16H,1-4,11-12,17-19H2
InChIKeyGRDUKVYIWYZCQX-UHFFFAOYSA-N
XLogP20.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.15
LogP ≤ 520.78
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzyl benzoate
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CID 16658668
CID 16658668
12-chlorododecyl benzoate
CID 89400525
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
6-[4-[[benzyl(hydroxy)amino]methyl]benzoyl]oxyhexyl 4-[[benzyl(hydroxy)amino]methyl]benzoate
CID 88666838
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
hexyl benzoate
CID 23235
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
potassium;hexadecyl benzoate;hydride
CID 174392583

Frequently Asked Questions

What is the IUPAC name of CID 73333949?
The IUPAC name of CID 73333949 (CID 73333949) is not available.
What is the SMILES notation for CID 73333949?
The canonical SMILES for CID 73333949 is O=C(OCCCCCCCCOC(=O)C1(C(=O)OCc2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713)c1ccccc1.
What is the InChIKey of CID 73333949?
The InChIKey is GRDUKVYIWYZCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H28O6/c86-80(21-15-9-6-10-16-21)89-17-11-3-1-2-4-12-18-90-81(87)85(82(88)91-19-20-13-7-5-8-14-20)83-76-68-60-50-40-32-24-22-23-26-30-28(24)36-44-38(30)48-42-34(26)35-27(23)31-29-25(22)33(32)41-47-37(29)45-39(31)49-43(35)53-52(42)62-56(48)66-58(44)64(54(60)46(36)40)72(76)74(66)78-70(62)71-63(53)57(49)67-59(45)65-55(47)61(51(41)50)69(68)77(83)73(65)75(67)79(71)84(78,83)85/h5-10,13-16H,1-4,11-12,17-19H2.
What are the key properties of CID 73333949?
CID 73333949 has a molecular weight of 1145.15 g/mol, XLogP of 20.78, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 73333949 is sourced from PubChem (CID 73333949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).