12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate

C38H58O6 — CID 139669439

IUPAC12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
SMILESO=C(OCCCCCCCCCCCCO)c1ccc(-c2ccc(C(=O)OCCCCCCCCCCCCO)cc2)cc1
InChIInChI=1S/C38H58O6/c39-29-17-13-9-5-1-3-7-11-15-19-31-43-37(41)35-25-21-33(22-26-35)34-23-27-36(28-24-34)38(42)44-32-20-16-12-8-4-2-6-10-14-18-30-40/h21-28,39-40H,1-20,29-32H2
InChIKeyFDYAOVJEAQGQFO-UHFFFAOYSA-N
MW610.88 g/mol
LogP9.45
Rot. Bonds27

About 12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate

12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate (PubChem CID 139669439) has the molecular formula C38H58O6 and a molecular weight of 610.88 g/mol. Its IUPAC name is 12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate.

Molecular Properties

Compound Name12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
PubChem CID139669439
Molecular FormulaC38H58O6
Molecular Weight610.88 g/mol
Exact Mass610.42
IUPAC Name12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
SMILESO=C(OCCCCCCCCCCCCO)c1ccc(-c2ccc(C(=O)OCCCCCCCCCCCCO)cc2)cc1
InChIInChI=1S/C38H58O6/c39-29-17-13-9-5-1-3-7-11-15-19-31-43-37(41)35-25-21-33(22-26-35)34-23-27-36(28-24-34)38(42)44-32-20-16-12-8-4-2-6-10-14-18-30-40/h21-28,39-40H,1-20,29-32H2
InChIKeyFDYAOVJEAQGQFO-UHFFFAOYSA-N
XLogP9.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.88
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
10-hydroxydecyl 4-(2-phenylphenyl)benzoate
CID 139650314
16-hydroxyhexadecyl 4-(2-phenylphenyl)benzoate
CID 139650319
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
2-hydroxyethyl 4-(6-hydroxyhexoxy)benzoate
CID 126733121
4-hydroxybutyl 4-formylbenzoate
CID 88931744
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510

Frequently Asked Questions

What is the IUPAC name of 12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate?
The IUPAC name of 12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate (CID 139669439) is 12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate.
What is the SMILES notation for 12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate?
The canonical SMILES for 12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate is O=C(OCCCCCCCCCCCCO)c1ccc(-c2ccc(C(=O)OCCCCCCCCCCCCO)cc2)cc1.
What is the InChIKey of 12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate?
The InChIKey is FDYAOVJEAQGQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O6/c39-29-17-13-9-5-1-3-7-11-15-19-31-43-37(41)35-25-21-33(22-26-35)34-23-27-36(28-24-34)38(42)44-32-20-16-12-8-4-2-6-10-14-18-30-40/h21-28,39-40H,1-20,29-32H2.
What are the key properties of 12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate?
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate has a molecular weight of 610.88 g/mol, XLogP of 9.45, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate is sourced from PubChem (CID 139669439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).