1-[hexoxy(methyl)phosphoryl]oxyhexane

C13H29O3P — CID 522658

IUPAC1-[hexoxy(methyl)phosphoryl]oxyhexane
SMILESCCCCCCOP(C)(=O)OCCCCCC
InChIInChI=1S/C13H29O3P/c1-4-6-8-10-12-15-17(3,14)16-13-11-9-7-5-2/h4-13H2,1-3H3
InChIKeyXMEOPSOYUNXCJQ-UHFFFAOYSA-N
MW264.35 g/mol
LogP5.00
Rot. Bonds12

About 1-[hexoxy(methyl)phosphoryl]oxyhexane

1-[hexoxy(methyl)phosphoryl]oxyhexane (PubChem CID 522658) has the molecular formula C13H29O3P and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[hexoxy(methyl)phosphoryl]oxyhexane.

Molecular Properties

Compound Name1-[hexoxy(methyl)phosphoryl]oxyhexane
PubChem CID522658
Molecular FormulaC13H29O3P
Molecular Weight264.35 g/mol
Exact Mass264.19
IUPAC Name1-[hexoxy(methyl)phosphoryl]oxyhexane
SMILESCCCCCCOP(C)(=O)OCCCCCC
InChIInChI=1S/C13H29O3P/c1-4-6-8-10-12-15-17(3,14)16-13-11-9-7-5-2/h4-13H2,1-3H3
InChIKeyXMEOPSOYUNXCJQ-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.35
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[hexoxy(methyl)phosphoryl]oxyhexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[hexoxy(methyl)phosphoryl]oxyhexane?
The IUPAC name of 1-[hexoxy(methyl)phosphoryl]oxyhexane (CID 522658) is 1-[hexoxy(methyl)phosphoryl]oxyhexane.
What is the SMILES notation for 1-[hexoxy(methyl)phosphoryl]oxyhexane?
The canonical SMILES for 1-[hexoxy(methyl)phosphoryl]oxyhexane is CCCCCCOP(C)(=O)OCCCCCC.
What is the InChIKey of 1-[hexoxy(methyl)phosphoryl]oxyhexane?
The InChIKey is XMEOPSOYUNXCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O3P/c1-4-6-8-10-12-15-17(3,14)16-13-11-9-7-5-2/h4-13H2,1-3H3.
What are the key properties of 1-[hexoxy(methyl)phosphoryl]oxyhexane?
1-[hexoxy(methyl)phosphoryl]oxyhexane has a molecular weight of 264.35 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hexoxy(methyl)phosphoryl]oxyhexane is sourced from PubChem (CID 522658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).