phenyl triacontanoate

C36H64O2 — CID 54018873

IUPACphenyl triacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C36H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-36(37)38-35-32-29-28-30-33-35/h28-30,32-33H,2-27,31,34H2,1H3
InChIKeyKXNIRYYDUMFQKB-UHFFFAOYSA-N
MW528.91 g/mol
LogP12.53
Rot. Bonds29

About phenyl triacontanoate

phenyl triacontanoate (PubChem CID 54018873) has the molecular formula C36H64O2 and a molecular weight of 528.91 g/mol. Its IUPAC name is phenyl triacontanoate.

Molecular Properties

Compound Namephenyl triacontanoate
PubChem CID54018873
Molecular FormulaC36H64O2
Molecular Weight528.91 g/mol
Exact Mass528.49
IUPAC Namephenyl triacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C36H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-36(37)38-35-32-29-28-30-33-35/h28-30,32-33H,2-27,31,34H2,1H3
InChIKeyKXNIRYYDUMFQKB-UHFFFAOYSA-N
XLogP12.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
diphenyl nonanedioate
CID 18428919
phenyl 5-methyliminooctadecanoate
CID 139895338
dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride
CID 23432839
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
phenyl 5-ethyliminooctadecanoate
CID 139895366

Frequently Asked Questions

What is the IUPAC name of phenyl triacontanoate?
The IUPAC name of phenyl triacontanoate (CID 54018873) is phenyl triacontanoate.
What is the SMILES notation for phenyl triacontanoate?
The canonical SMILES for phenyl triacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1.
What is the InChIKey of phenyl triacontanoate?
The InChIKey is KXNIRYYDUMFQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-34-36(37)38-35-32-29-28-30-33-35/h28-30,32-33H,2-27,31,34H2,1H3.
What are the key properties of phenyl triacontanoate?
phenyl triacontanoate has a molecular weight of 528.91 g/mol, XLogP of 12.53, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl triacontanoate is sourced from PubChem (CID 54018873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).