naphthalen-2-yl hexadecanoate;phenyl hexadecanoate

C48H74O4 — CID 157132352

IUPACnaphthalen-2-yl hexadecanoate;phenyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc2ccccc2c1.CCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C26H38O2.C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(27)28-25-21-20-23-17-15-16-18-24(23)22-25;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23)24-21-18-15-14-16-19-21/h15-18,20-22H,2-14,19H2,1H3;14-16,18-19H,2-13,17,20H2,1H3
InChIKeyAJFIZTLSQOLLDI-UHFFFAOYSA-N
MW715.12 g/mol
LogP15.30
Rot. Bonds30

About naphthalen-2-yl hexadecanoate;phenyl hexadecanoate

naphthalen-2-yl hexadecanoate;phenyl hexadecanoate (PubChem CID 157132352) has the molecular formula C48H74O4 and a molecular weight of 715.12 g/mol. Its IUPAC name is naphthalen-2-yl hexadecanoate;phenyl hexadecanoate.

Molecular Properties

Compound Namenaphthalen-2-yl hexadecanoate;phenyl hexadecanoate
PubChem CID157132352
Molecular FormulaC48H74O4
Molecular Weight715.12 g/mol
Exact Mass714.56
IUPAC Namenaphthalen-2-yl hexadecanoate;phenyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc2ccccc2c1.CCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C26H38O2.C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(27)28-25-21-20-23-17-15-16-18-24(23)22-25;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23)24-21-18-15-14-16-19-21/h15-18,20-22H,2-14,19H2,1H3;14-16,18-19H,2-13,17,20H2,1H3
InChIKeyAJFIZTLSQOLLDI-UHFFFAOYSA-N
XLogP15.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.12
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride
CID 23432839
(3-pentanoyloxyphenyl) hexanoate
CID 91704636

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl hexadecanoate;phenyl hexadecanoate?
The IUPAC name of naphthalen-2-yl hexadecanoate;phenyl hexadecanoate (CID 157132352) is naphthalen-2-yl hexadecanoate;phenyl hexadecanoate.
What is the SMILES notation for naphthalen-2-yl hexadecanoate;phenyl hexadecanoate?
The canonical SMILES for naphthalen-2-yl hexadecanoate;phenyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1ccc2ccccc2c1.CCCCCCCCCCCCCCCC(=O)Oc1ccccc1.
What is the InChIKey of naphthalen-2-yl hexadecanoate;phenyl hexadecanoate?
The InChIKey is AJFIZTLSQOLLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2.C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(27)28-25-21-20-23-17-15-16-18-24(23)22-25;1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23)24-21-18-15-14-16-19-21/h15-18,20-22H,2-14,19H2,1H3;14-16,18-19H,2-13,17,20H2,1H3.
What are the key properties of naphthalen-2-yl hexadecanoate;phenyl hexadecanoate?
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate has a molecular weight of 715.12 g/mol, XLogP of 15.30, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl hexadecanoate;phenyl hexadecanoate is sourced from PubChem (CID 157132352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).