CID 159188495

C31H46O4 — CID 159188495

IUPAC—
SMILESCC(C)(C)CCCCCOc1ccc(C2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C31H46O4/c1-29(2,3)13-5-4-6-15-32-28-11-9-24(10-12-28)25-8-7-14-30(21-25)33-31(35-34-30)26-17-22-16-23(19-26)20-27(31)18-22/h9-12,22-23,25-27H,4-8,13-21H2,1-3H3/t22?,23?,25?,26?,27?,30-,31?/m1/s1
InChIKeyHCAJXLOXUZRXIN-ULTHPURXSA-N
MW482.71 g/mol
LogP8.16
Rot. Bonds7

About CID 159188495

CID 159188495 (PubChem CID 159188495) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol.

Molecular Properties

Compound NameCID 159188495
PubChem CID159188495
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name—
SMILESCC(C)(C)CCCCCOc1ccc(C2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C31H46O4/c1-29(2,3)13-5-4-6-15-32-28-11-9-24(10-12-28)25-8-7-14-30(21-25)33-31(35-34-30)26-17-22-16-23(19-26)20-27(31)18-22/h9-12,22-23,25-27H,4-8,13-21H2,1-3H3/t22?,23?,25?,26?,27?,30-,31?/m1/s1
InChIKeyHCAJXLOXUZRXIN-ULTHPURXSA-N
XLogP8.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159188495?
The IUPAC name of CID 159188495 (CID 159188495) is not available.
What is the SMILES notation for CID 159188495?
The canonical SMILES for CID 159188495 is CC(C)(C)CCCCCOc1ccc(C2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of CID 159188495?
The InChIKey is HCAJXLOXUZRXIN-ULTHPURXSA-N. The full InChI is InChI=1S/C31H46O4/c1-29(2,3)13-5-4-6-15-32-28-11-9-24(10-12-28)25-8-7-14-30(21-25)33-31(35-34-30)26-17-22-16-23(19-26)20-27(31)18-22/h9-12,22-23,25-27H,4-8,13-21H2,1-3H3/t22?,23?,25?,26?,27?,30-,31?/m1/s1.
What are the key properties of CID 159188495?
CID 159188495 has a molecular weight of 482.71 g/mol, XLogP of 8.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159188495 is sourced from PubChem (CID 159188495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).