4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol

C30H46O5 — CID 155425959

IUPAC4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol
SMILESCC(C)(O)CCOC(C)(C)c1ccc(C(C)(C)c2ccc(C(C)(C)OCCC(C)(O)O)cc2)cc1
InChIInChI=1S/C30H46O5/c1-26(2,31)18-20-34-28(5,6)24-14-10-22(11-15-24)27(3,4)23-12-16-25(17-13-23)29(7,8)35-21-19-30(9,32)33/h10-17,31-33H,18-21H2,1-9H3
InChIKeyZSRAUDHOUZZWNA-UHFFFAOYSA-N
MW486.69 g/mol
LogP5.77
Rot. Bonds12

About 4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol

4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol (PubChem CID 155425959) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is 4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol.

Molecular Properties

Compound Name4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol
PubChem CID155425959
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol
SMILESCC(C)(O)CCOC(C)(C)c1ccc(C(C)(C)c2ccc(C(C)(C)OCCC(C)(O)O)cc2)cc1
InChIInChI=1S/C30H46O5/c1-26(2,31)18-20-34-28(5,6)24-14-10-22(11-15-24)27(3,4)23-12-16-25(17-13-23)29(7,8)35-21-19-30(9,32)33/h10-17,31-33H,18-21H2,1-9H3
InChIKeyZSRAUDHOUZZWNA-UHFFFAOYSA-N
XLogP5.77
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol?
The IUPAC name of 4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol (CID 155425959) is 4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol.
What is the SMILES notation for 4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol?
The canonical SMILES for 4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol is CC(C)(O)CCOC(C)(C)c1ccc(C(C)(C)c2ccc(C(C)(C)OCCC(C)(O)O)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol?
The InChIKey is ZSRAUDHOUZZWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O5/c1-26(2,31)18-20-34-28(5,6)24-14-10-22(11-15-24)27(3,4)23-12-16-25(17-13-23)29(7,8)35-21-19-30(9,32)33/h10-17,31-33H,18-21H2,1-9H3.
What are the key properties of 4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol?
4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol has a molecular weight of 486.69 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol is sourced from PubChem (CID 155425959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).