CID 66560808

C65H6O3 — CID 66560808

IUPAC—
SMILESCCOC(=O)C(=O)C1C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713
InChIInChI=1S/C65H6O3/c1-2-68-63(67)61(66)62-64-57-49-41-31-21-13-5-3-4-7-11-9(5)17-25-19(11)29-23-15(7)16-8(4)12-10-6(3)14(13)22-28-18(10)26-20(12)30-24(16)34-33(23)43-37(29)47-39(25)45(35(41)27(17)21)53(57)55(47)59-51(43)52-44(34)38(30)48-40(26)46-36(28)42(32(22)31)50(49)58(64)54(46)56(48)60(52)65(59,62)64/h62H,2H2,1H3
InChIKeyUFLWDKWGGKUXNN-UHFFFAOYSA-N
MW834.76 g/mol
LogP16.06
Rot. Bonds3

About CID 66560808

CID 66560808 (PubChem CID 66560808) has the molecular formula C65H6O3 and a molecular weight of 834.76 g/mol.

Molecular Properties

Compound NameCID 66560808
PubChem CID66560808
Molecular FormulaC65H6O3
Molecular Weight834.76 g/mol
Exact Mass834.03
IUPAC Name—
SMILESCCOC(=O)C(=O)C1C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713
InChIInChI=1S/C65H6O3/c1-2-68-63(67)61(66)62-64-57-49-41-31-21-13-5-3-4-7-11-9(5)17-25-19(11)29-23-15(7)16-8(4)12-10-6(3)14(13)22-28-18(10)26-20(12)30-24(16)34-33(23)43-37(29)47-39(25)45(35(41)27(17)21)53(57)55(47)59-51(43)52-44(34)38(30)48-40(26)46-36(28)42(32(22)31)50(49)58(64)54(46)56(48)60(52)65(59,62)64/h62H,2H2,1H3
InChIKeyUFLWDKWGGKUXNN-UHFFFAOYSA-N
XLogP16.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.76
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 66560808 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-cyclopropyl-2-oxoacetate
CID 18370816
CID 159370772
CID 159370772
CID 57412384
CID 57412384
ethyl 2-(2-methyl-5-oxocyclopentyl)-2-oxoacetate
CID 57435071
diethyl (2E,4E)-2,3,4,5-tetraethylhexa-2,4-dienedioate
CID 101172123
ethyl 2-[(1S,3S)-3-methyl-2,4,5-trioxocyclopentyl]-2-oxoacetate
CID 98053578
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl carbamate
CID 158786750
ethyl carbamate
CID 21202847
ethyl carbamate
CID 161409576
ethyl 2-iodo-2-oxoacetate
CID 13205341
diethyl oxalate;ethyl acetate
CID 160900883

Frequently Asked Questions

What is the IUPAC name of CID 66560808?
The IUPAC name of CID 66560808 (CID 66560808) is not available.
What is the SMILES notation for CID 66560808?
The canonical SMILES for CID 66560808 is CCOC(=O)C(=O)C1C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C713.
What is the InChIKey of CID 66560808?
The InChIKey is UFLWDKWGGKUXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H6O3/c1-2-68-63(67)61(66)62-64-57-49-41-31-21-13-5-3-4-7-11-9(5)17-25-19(11)29-23-15(7)16-8(4)12-10-6(3)14(13)22-28-18(10)26-20(12)30-24(16)34-33(23)43-37(29)47-39(25)45(35(41)27(17)21)53(57)55(47)59-51(43)52-44(34)38(30)48-40(26)46-36(28)42(32(22)31)50(49)58(64)54(46)56(48)60(52)65(59,62)64/h62H,2H2,1H3.
What are the key properties of CID 66560808?
CID 66560808 has a molecular weight of 834.76 g/mol, XLogP of 16.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66560808 is sourced from PubChem (CID 66560808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).