1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate

C27H44O4 — CID 91715578

IUPAC1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C27H44O4/c1-4-5-6-7-12-15-22-30-26(28)16-13-10-8-9-11-14-17-27(29)31-25-20-18-24(19-21-25)23(2)3/h18-21,23H,4-17,22H2,1-3H3
InChIKeyYOOYFMWMEVIZRZ-UHFFFAOYSA-N
MW432.65 g/mol
LogP7.74
Rot. Bonds18

About 1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate

1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate (PubChem CID 91715578) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate.

Molecular Properties

Compound Name1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
PubChem CID91715578
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C27H44O4/c1-4-5-6-7-12-15-22-30-26(28)16-13-10-8-9-11-14-17-27(29)31-25-20-18-24(19-21-25)23(2)3/h18-21,23H,4-17,22H2,1-3H3
InChIKeyYOOYFMWMEVIZRZ-UHFFFAOYSA-N
XLogP7.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 57.74
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

7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
6-O-(4-tert-butylphenyl) 1-O-hexyl hexanedioate
CID 91715198
(4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate
CID 59344671
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
[4-(2-amino-1-hydroxyethyl)phenyl] decanoate
CID 121284555
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260

Frequently Asked Questions

What is the IUPAC name of 1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate?
The IUPAC name of 1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate (CID 91715578) is 1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate.
What is the SMILES notation for 1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate?
The canonical SMILES for 1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate is CCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccc(C(C)C)cc1.
What is the InChIKey of 1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate?
The InChIKey is YOOYFMWMEVIZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4/c1-4-5-6-7-12-15-22-30-26(28)16-13-10-8-9-11-14-17-27(29)31-25-20-18-24(19-21-25)23(2)3/h18-21,23H,4-17,22H2,1-3H3.
What are the key properties of 1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate?
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate has a molecular weight of 432.65 g/mol, XLogP of 7.74, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate is sourced from PubChem (CID 91715578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).