(2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate

C41H68BrO5- — CID 86644999

IUPAC(2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)[C@](CC=O)(C(=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C41H69BrO5/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-39(44)47-38(27-24-21-18-15-13-14-17-20-23-26-35(2)3)41(33-34-43,40(45)46)36-29-31-37(42)32-30-36/h29-32,34-35,38H,4-28,33H2,1-3H3,(H,45,46)/p-1/t38?,41-/m1/s1
InChIKeyFTKMSCWXBRZYJP-MIJGTKDRSA-M
MW720.89 g/mol
LogP11.37
Rot. Bonds32

About (2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate

(2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate (PubChem CID 86644999) has the molecular formula C41H68BrO5- and a molecular weight of 720.89 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate
PubChem CID86644999
Molecular FormulaC41H68BrO5-
Molecular Weight720.89 g/mol
Exact Mass719.43
IUPAC Name(2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)[C@](CC=O)(C(=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C41H69BrO5/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-39(44)47-38(27-24-21-18-15-13-14-17-20-23-26-35(2)3)41(33-34-43,40(45)46)36-29-31-37(42)32-30-36/h29-32,34-35,38H,4-28,33H2,1-3H3,(H,45,46)/p-1/t38?,41-/m1/s1
InChIKeyFTKMSCWXBRZYJP-MIJGTKDRSA-M
XLogP11.37
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.89
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

icosan-9-yl 8-methylnonanoate
CID 141252273
heptadecan-9-yl 9-methyldecanoate
CID 168796199
dodecanoyl 16-methylheptadecanoate
CID 141056347
1-oxohexadecan-3-yl tetradecanoate
CID 54377556
1-oxotridecan-3-yl heptadecanoate
CID 54507993
(4-hexanoyloxyphenyl) 6-methylheptanoate
CID 90025283
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
1-oxopentadecan-3-yl octadecanoate
CID 54081284
1-oxotetradecan-3-yl tetradecanoate
CID 19756105
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
CID 152618538
propan-2-yl 7-methyloctanoate;tetradecanoic acid
CID 174998882
35-methylhexatriacontan-18-one
CID 154265958

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate?
The IUPAC name of (2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate (CID 86644999) is (2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate?
The canonical SMILES for (2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)[C@](CC=O)(C(=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate?
The InChIKey is FTKMSCWXBRZYJP-MIJGTKDRSA-M. The full InChI is InChI=1S/C41H69BrO5/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-39(44)47-38(27-24-21-18-15-13-14-17-20-23-26-35(2)3)41(33-34-43,40(45)46)36-29-31-37(42)32-30-36/h29-32,34-35,38H,4-28,33H2,1-3H3,(H,45,46)/p-1/t38?,41-/m1/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate?
(2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate has a molecular weight of 720.89 g/mol, XLogP of 11.37, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-3-hexadecanoyloxy-15-methyl-2-(2-oxoethyl)hexadecanoate is sourced from PubChem (CID 86644999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).