CID 159188493

C26H34O4 — CID 159188493

IUPAC—
SMILESCC(=O)CCc1ccc(C2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C26H34O4/c1-17(27)4-5-18-6-8-21(9-7-18)22-3-2-10-25(16-22)28-26(30-29-25)23-12-19-11-20(14-23)15-24(26)13-19/h6-9,19-20,22-24H,2-5,10-16H2,1H3/t19?,20?,22?,23?,24?,25-,26?/m1/s1
InChIKeyLKYHXJKSRMBRCC-IWOAHKQHSA-N
MW410.55 g/mol
LogP5.69
Rot. Bonds4

About CID 159188493

CID 159188493 (PubChem CID 159188493) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol.

Molecular Properties

Compound NameCID 159188493
PubChem CID159188493
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name—
SMILESCC(=O)CCc1ccc(C2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C26H34O4/c1-17(27)4-5-18-6-8-21(9-7-18)22-3-2-10-25(16-22)28-26(30-29-25)23-12-19-11-20(14-23)15-24(26)13-19/h6-9,19-20,22-24H,2-5,10-16H2,1H3/t19?,20?,22?,23?,24?,25-,26?/m1/s1
InChIKeyLKYHXJKSRMBRCC-IWOAHKQHSA-N
XLogP5.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159188493?
The IUPAC name of CID 159188493 (CID 159188493) is not available.
What is the SMILES notation for CID 159188493?
The canonical SMILES for CID 159188493 is CC(=O)CCc1ccc(C2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of CID 159188493?
The InChIKey is LKYHXJKSRMBRCC-IWOAHKQHSA-N. The full InChI is InChI=1S/C26H34O4/c1-17(27)4-5-18-6-8-21(9-7-18)22-3-2-10-25(16-22)28-26(30-29-25)23-12-19-11-20(14-23)15-24(26)13-19/h6-9,19-20,22-24H,2-5,10-16H2,1H3/t19?,20?,22?,23?,24?,25-,26?/m1/s1.
What are the key properties of CID 159188493?
CID 159188493 has a molecular weight of 410.55 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159188493 is sourced from PubChem (CID 159188493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).