6-O-phenyl 1-O-undecyl hexanedioate

C23H36O4 — CID 91713633

IUPAC6-O-phenyl 1-O-undecyl hexanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCC(=O)Oc1ccccc1
InChIInChI=1S/C23H36O4/c1-2-3-4-5-6-7-8-9-15-20-26-22(24)18-13-14-19-23(25)27-21-16-11-10-12-17-21/h10-12,16-17H,2-9,13-15,18-20H2,1H3
InChIKeyYCAFAVKEUUPXHO-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.23
Rot. Bonds16

About 6-O-phenyl 1-O-undecyl hexanedioate

6-O-phenyl 1-O-undecyl hexanedioate (PubChem CID 91713633) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 6-O-phenyl 1-O-undecyl hexanedioate.

Molecular Properties

Compound Name6-O-phenyl 1-O-undecyl hexanedioate
PubChem CID91713633
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name6-O-phenyl 1-O-undecyl hexanedioate
SMILESCCCCCCCCCCCOC(=O)CCCCC(=O)Oc1ccccc1
InChIInChI=1S/C23H36O4/c1-2-3-4-5-6-7-8-9-15-20-26-22(24)18-13-14-19-23(25)27-21-16-11-10-12-17-21/h10-12,16-17H,2-9,13-15,18-20H2,1H3
InChIKeyYCAFAVKEUUPXHO-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.23
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

1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
mercury;phenyl octadecanoate
CID 158061503
alumane;phenyl octadecanoate
CID 173442753
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298

Frequently Asked Questions

What is the IUPAC name of 6-O-phenyl 1-O-undecyl hexanedioate?
The IUPAC name of 6-O-phenyl 1-O-undecyl hexanedioate (CID 91713633) is 6-O-phenyl 1-O-undecyl hexanedioate.
What is the SMILES notation for 6-O-phenyl 1-O-undecyl hexanedioate?
The canonical SMILES for 6-O-phenyl 1-O-undecyl hexanedioate is CCCCCCCCCCCOC(=O)CCCCC(=O)Oc1ccccc1.
What is the InChIKey of 6-O-phenyl 1-O-undecyl hexanedioate?
The InChIKey is YCAFAVKEUUPXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-2-3-4-5-6-7-8-9-15-20-26-22(24)18-13-14-19-23(25)27-21-16-11-10-12-17-21/h10-12,16-17H,2-9,13-15,18-20H2,1H3.
What are the key properties of 6-O-phenyl 1-O-undecyl hexanedioate?
6-O-phenyl 1-O-undecyl hexanedioate has a molecular weight of 376.54 g/mol, XLogP of 6.23, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-phenyl 1-O-undecyl hexanedioate is sourced from PubChem (CID 91713633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).