CID 25169822

C37H44O2P — CID 25169822

IUPAC—
SMILESC=C(CC1CCCCC1)C(OC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(=C)CC1CCCCC1
InChIInChI=1S/C37H44O2P/c1-28(26-30-16-7-3-8-17-30)36(29(2)27-31-18-9-4-10-19-31)39-37(38)34-24-15-25-35(34)40(32-20-11-5-12-21-32)33-22-13-6-14-23-33/h5-6,11-15,20-25,30-31,36H,1-4,7-10,16-19,26-27H2
InChIKeyAXNBATBFXZXYPG-UHFFFAOYSA-N
MW551.73 g/mol
LogP8.82
Rot. Bonds11

About CID 25169822

CID 25169822 (PubChem CID 25169822) has the molecular formula C37H44O2P and a molecular weight of 551.73 g/mol.

Molecular Properties

Compound NameCID 25169822
PubChem CID25169822
Molecular FormulaC37H44O2P
Molecular Weight551.73 g/mol
Exact Mass551.31
IUPAC Name—
SMILESC=C(CC1CCCCC1)C(OC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(=C)CC1CCCCC1
InChIInChI=1S/C37H44O2P/c1-28(26-30-16-7-3-8-17-30)36(29(2)27-31-18-9-4-10-19-31)39-37(38)34-24-15-25-35(34)40(32-20-11-5-12-21-32)33-22-13-6-14-23-33/h5-6,11-15,20-25,30-31,36H,1-4,7-10,16-19,26-27H2
InChIKeyAXNBATBFXZXYPG-UHFFFAOYSA-N
XLogP8.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 25169822?
The IUPAC name of CID 25169822 (CID 25169822) is not available.
What is the SMILES notation for CID 25169822?
The canonical SMILES for CID 25169822 is C=C(CC1CCCCC1)C(OC(=O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)C(=C)CC1CCCCC1.
What is the InChIKey of CID 25169822?
The InChIKey is AXNBATBFXZXYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O2P/c1-28(26-30-16-7-3-8-17-30)36(29(2)27-31-18-9-4-10-19-31)39-37(38)34-24-15-25-35(34)40(32-20-11-5-12-21-32)33-22-13-6-14-23-33/h5-6,11-15,20-25,30-31,36H,1-4,7-10,16-19,26-27H2.
What are the key properties of CID 25169822?
CID 25169822 has a molecular weight of 551.73 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25169822 is sourced from PubChem (CID 25169822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).