1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate

C24H30O4 — CID 91725672

IUPAC1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H30O4/c1-2-3-4-10-19-27-23(25)13-8-9-14-24(26)28-22-17-15-21(16-18-22)20-11-6-5-7-12-20/h5-7,11-12,15-18H,2-4,8-10,13-14,19H2,1H3
InChIKeyWQXSQNIGQPTRDC-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.94
Rot. Bonds12

About 1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate

1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate (PubChem CID 91725672) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate.

Molecular Properties

Compound Name1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
PubChem CID91725672
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
SMILESCCCCCCOC(=O)CCCCC(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H30O4/c1-2-3-4-10-19-27-23(25)13-8-9-14-24(26)28-22-17-15-21(16-18-22)20-11-6-5-7-12-20/h5-7,11-12,15-18H,2-4,8-10,13-14,19H2,1H3
InChIKeyWQXSQNIGQPTRDC-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.94
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'}

Analyze 1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
10-O-(4-phenylphenyl) 1-O-propyl decanedioate
CID 91725705
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate?
The IUPAC name of 1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate (CID 91725672) is 1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate.
What is the SMILES notation for 1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate?
The canonical SMILES for 1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate is CCCCCCOC(=O)CCCCC(=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate?
The InChIKey is WQXSQNIGQPTRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-2-3-4-10-19-27-23(25)13-8-9-14-24(26)28-22-17-15-21(16-18-22)20-11-6-5-7-12-20/h5-7,11-12,15-18H,2-4,8-10,13-14,19H2,1H3.
What are the key properties of 1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate?
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate has a molecular weight of 382.50 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate is sourced from PubChem (CID 91725672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).