1-[methyl(octadecyl)phosphoryl]oxyoctadecane

C37H77O2P — CID 174492460

IUPAC1-[methyl(octadecyl)phosphoryl]oxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOP(C)(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H77O2P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-40(3,38)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-37H2,1-3H3
InChIKeyDSVUTLZLQSOOTD-UHFFFAOYSA-N
MW585.00 g/mol
LogP14.43
Rot. Bonds35

About 1-[methyl(octadecyl)phosphoryl]oxyoctadecane

1-[methyl(octadecyl)phosphoryl]oxyoctadecane (PubChem CID 174492460) has the molecular formula C37H77O2P and a molecular weight of 585.00 g/mol. Its IUPAC name is 1-[methyl(octadecyl)phosphoryl]oxyoctadecane.

Molecular Properties

Compound Name1-[methyl(octadecyl)phosphoryl]oxyoctadecane
PubChem CID174492460
Molecular FormulaC37H77O2P
Molecular Weight585.00 g/mol
Exact Mass584.57
IUPAC Name1-[methyl(octadecyl)phosphoryl]oxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOP(C)(=O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H77O2P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-40(3,38)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-37H2,1-3H3
InChIKeyDSVUTLZLQSOOTD-UHFFFAOYSA-N
XLogP14.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.00
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[decyl(methyl)phosphoryl]oxydecane
CID 174626419
1-[butoxy(methyl)phosphoryl]hexane
CID 54339401
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
1-dihexoxyphosphoryltetradecane
CID 151638840
1-diheptoxyphosphoryloctadecane
CID 153322672
1-[methyl-[methyl(tetradecyl)phosphoryl]oxyphosphoryl]tetradecane
CID 54423327
1-[methyl(octoxy)phosphoryl]oxyoctane
CID 15779
1-[butoxy(methyl)phosphoryl]oxydecane
CID 89088308
1-[ethyl(octyl)phosphoryl]oxyoctane
CID 174639586
hexyl(pentoxy)phosphinic acid
CID 139947056
heptoxy(octadecyl)phosphinic acid
CID 139947141

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(octadecyl)phosphoryl]oxyoctadecane?
The IUPAC name of 1-[methyl(octadecyl)phosphoryl]oxyoctadecane (CID 174492460) is 1-[methyl(octadecyl)phosphoryl]oxyoctadecane.
What is the SMILES notation for 1-[methyl(octadecyl)phosphoryl]oxyoctadecane?
The canonical SMILES for 1-[methyl(octadecyl)phosphoryl]oxyoctadecane is CCCCCCCCCCCCCCCCCCOP(C)(=O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[methyl(octadecyl)phosphoryl]oxyoctadecane?
The InChIKey is DSVUTLZLQSOOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77O2P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-40(3,38)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-37H2,1-3H3.
What are the key properties of 1-[methyl(octadecyl)phosphoryl]oxyoctadecane?
1-[methyl(octadecyl)phosphoryl]oxyoctadecane has a molecular weight of 585.00 g/mol, XLogP of 14.43, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(octadecyl)phosphoryl]oxyoctadecane is sourced from PubChem (CID 174492460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).