CID 25169824

C38H46O3P — CID 25169824

IUPAC—
SMILESO=C(O[C@H]1/C(=C/C2CCCCC2)C[C@@H](O)C[C@@H]1CC1CCCCC1)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H46O3P/c39-32-26-30(24-28-14-5-1-6-15-28)37(31(27-32)25-29-16-7-2-8-17-29)41-38(40)35-22-13-23-36(35)42(33-18-9-3-10-19-33)34-20-11-4-12-21-34/h3-4,9-13,18-24,28-29,31-32,37,39H,1-2,5-8,14-17,25-27H2/b30-24+/t31-,32+,37-/m0/s1
InChIKeyBKQRCXBFODOMGM-KLAZSGBESA-N
MW581.76 g/mol
LogP8.01
Rot. Bonds8

About CID 25169824

CID 25169824 (PubChem CID 25169824) has the molecular formula C38H46O3P and a molecular weight of 581.76 g/mol.

Molecular Properties

Compound NameCID 25169824
PubChem CID25169824
Molecular FormulaC38H46O3P
Molecular Weight581.76 g/mol
Exact Mass581.32
IUPAC Name—
SMILESO=C(O[C@H]1/C(=C/C2CCCCC2)C[C@@H](O)C[C@@H]1CC1CCCCC1)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H46O3P/c39-32-26-30(24-28-14-5-1-6-15-28)37(31(27-32)25-29-16-7-2-8-17-29)41-38(40)35-22-13-23-36(35)42(33-18-9-3-10-19-33)34-20-11-4-12-21-34/h3-4,9-13,18-24,28-29,31-32,37,39H,1-2,5-8,14-17,25-27H2/b30-24+/t31-,32+,37-/m0/s1
InChIKeyBKQRCXBFODOMGM-KLAZSGBESA-N
XLogP8.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 25169824?
The IUPAC name of CID 25169824 (CID 25169824) is not available.
What is the SMILES notation for CID 25169824?
The canonical SMILES for CID 25169824 is O=C(O[C@H]1/C(=C/C2CCCCC2)C[C@@H](O)C[C@@H]1CC1CCCCC1)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 25169824?
The InChIKey is BKQRCXBFODOMGM-KLAZSGBESA-N. The full InChI is InChI=1S/C38H46O3P/c39-32-26-30(24-28-14-5-1-6-15-28)37(31(27-32)25-29-16-7-2-8-17-29)41-38(40)35-22-13-23-36(35)42(33-18-9-3-10-19-33)34-20-11-4-12-21-34/h3-4,9-13,18-24,28-29,31-32,37,39H,1-2,5-8,14-17,25-27H2/b30-24+/t31-,32+,37-/m0/s1.
What are the key properties of CID 25169824?
CID 25169824 has a molecular weight of 581.76 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25169824 is sourced from PubChem (CID 25169824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).