2-phenylhexadecanoyl 2-phenylhexadecanoate

C44H70O3 — CID 89240017

IUPAC2-phenylhexadecanoyl 2-phenylhexadecanoate
SMILESCCCCCCCCCCCCCCC(C(=O)OC(=O)C(CCCCCCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-31-37-41(39-33-27-25-28-34-39)43(45)47-44(46)42(40-35-29-26-30-36-40)38-32-24-22-20-18-16-14-12-10-8-6-4-2/h25-30,33-36,41-42H,3-24,31-32,37-38H2,1-2H3
InChIKeyVWJCHERMGRGLQC-UHFFFAOYSA-N
MW647.04 g/mol
LogP13.81
Rot. Bonds30

About 2-phenylhexadecanoyl 2-phenylhexadecanoate

2-phenylhexadecanoyl 2-phenylhexadecanoate (PubChem CID 89240017) has the molecular formula C44H70O3 and a molecular weight of 647.04 g/mol. Its IUPAC name is 2-phenylhexadecanoyl 2-phenylhexadecanoate.

Molecular Properties

Compound Name2-phenylhexadecanoyl 2-phenylhexadecanoate
PubChem CID89240017
Molecular FormulaC44H70O3
Molecular Weight647.04 g/mol
Exact Mass646.53
IUPAC Name2-phenylhexadecanoyl 2-phenylhexadecanoate
SMILESCCCCCCCCCCCCCCC(C(=O)OC(=O)C(CCCCCCCCCCCCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-31-37-41(39-33-27-25-28-34-39)43(45)47-44(46)42(40-35-29-26-30-36-40)38-32-24-22-20-18-16-14-12-10-8-6-4-2/h25-30,33-36,41-42H,3-24,31-32,37-38H2,1-2H3
InChIKeyVWJCHERMGRGLQC-UHFFFAOYSA-N
XLogP13.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.04
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

butyl 2-phenyltetradecanoate
CID 70564720
methyl 2-phenylheptanoate
CID 143443478
heptyl 2-phenylhexanoate
CID 67351180
propan-2-yl 2-phenylheptanoate
CID 11075819
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
2-phenylheptanamide
CID 67221214
benzyl 2-phenylheptanoate
CID 175026183
butyl 12-hydroxy-2-phenyloctadecanoate
CID 139643450
2-phenyloctadecanoate
CID 22742145
2-phenyloctadecanoyl chloride
CID 154195260
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
methyl 2-methylidene-3-phenyldecanoate
CID 54497429

Frequently Asked Questions

What is the IUPAC name of 2-phenylhexadecanoyl 2-phenylhexadecanoate?
The IUPAC name of 2-phenylhexadecanoyl 2-phenylhexadecanoate (CID 89240017) is 2-phenylhexadecanoyl 2-phenylhexadecanoate.
What is the SMILES notation for 2-phenylhexadecanoyl 2-phenylhexadecanoate?
The canonical SMILES for 2-phenylhexadecanoyl 2-phenylhexadecanoate is CCCCCCCCCCCCCCC(C(=O)OC(=O)C(CCCCCCCCCCCCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenylhexadecanoyl 2-phenylhexadecanoate?
The InChIKey is VWJCHERMGRGLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-31-37-41(39-33-27-25-28-34-39)43(45)47-44(46)42(40-35-29-26-30-36-40)38-32-24-22-20-18-16-14-12-10-8-6-4-2/h25-30,33-36,41-42H,3-24,31-32,37-38H2,1-2H3.
What are the key properties of 2-phenylhexadecanoyl 2-phenylhexadecanoate?
2-phenylhexadecanoyl 2-phenylhexadecanoate has a molecular weight of 647.04 g/mol, XLogP of 13.81, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylhexadecanoyl 2-phenylhexadecanoate is sourced from PubChem (CID 89240017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).