3-(hydroxymethyl)octan-4-yl dihydrogen phosphate

C9H21O5P — CID 87707822

IUPAC3-(hydroxymethyl)octan-4-yl dihydrogen phosphate
SMILESCCCCC(OP(=O)(O)O)C(CC)CO
InChIInChI=1S/C9H21O5P/c1-3-5-6-9(8(4-2)7-10)14-15(11,12)13/h8-10H,3-7H2,1-2H3,(H2,11,12,13)
InChIKeyHQAUKVBTZYYBNI-UHFFFAOYSA-N
MW240.24 g/mol
LogP1.67
Rot. Bonds8

About 3-(hydroxymethyl)octan-4-yl dihydrogen phosphate

3-(hydroxymethyl)octan-4-yl dihydrogen phosphate (PubChem CID 87707822) has the molecular formula C9H21O5P and a molecular weight of 240.24 g/mol. Its IUPAC name is 3-(hydroxymethyl)octan-4-yl dihydrogen phosphate.

Molecular Properties

Compound Name3-(hydroxymethyl)octan-4-yl dihydrogen phosphate
PubChem CID87707822
Molecular FormulaC9H21O5P
Molecular Weight240.24 g/mol
Exact Mass240.11
IUPAC Name3-(hydroxymethyl)octan-4-yl dihydrogen phosphate
SMILESCCCCC(OP(=O)(O)O)C(CC)CO
InChIInChI=1S/C9H21O5P/c1-3-5-6-9(8(4-2)7-10)14-15(11,12)13/h8-10H,3-7H2,1-2H3,(H2,11,12,13)
InChIKeyHQAUKVBTZYYBNI-UHFFFAOYSA-N
XLogP1.67
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;6-butyldecan-5-yl dihydrogen phosphate
CID 88652298
azane;decan-5-yl dihydrogen phosphate
CID 88685768
5,8-diethyldodecan-6-yloxy(hydroxymethyl)phosphinic acid
CID 88750018
copper;octan-3-yl dihydrogen phosphate
CID 174493101
2,2-dimethylheptan-3-yl dihydrogen phosphate
CID 151613956
5-ethyloctan-4-yl pentyl hydrogen phosphate
CID 59775726
pentadecan-6-yl dihydrogen phosphate
CID 22719349
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263
(1-amino-1-oxohexan-2-yl) dihydrogen phosphate
CID 141187806
2-butan-2-ylheptan-1-ol
CID 86041006
10-hydroxy-9-phosphonooxyoctadecanoic acid
CID 74089767

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)octan-4-yl dihydrogen phosphate?
The IUPAC name of 3-(hydroxymethyl)octan-4-yl dihydrogen phosphate (CID 87707822) is 3-(hydroxymethyl)octan-4-yl dihydrogen phosphate.
What is the SMILES notation for 3-(hydroxymethyl)octan-4-yl dihydrogen phosphate?
The canonical SMILES for 3-(hydroxymethyl)octan-4-yl dihydrogen phosphate is CCCCC(OP(=O)(O)O)C(CC)CO.
What is the InChIKey of 3-(hydroxymethyl)octan-4-yl dihydrogen phosphate?
The InChIKey is HQAUKVBTZYYBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O5P/c1-3-5-6-9(8(4-2)7-10)14-15(11,12)13/h8-10H,3-7H2,1-2H3,(H2,11,12,13).
What are the key properties of 3-(hydroxymethyl)octan-4-yl dihydrogen phosphate?
3-(hydroxymethyl)octan-4-yl dihydrogen phosphate has a molecular weight of 240.24 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)octan-4-yl dihydrogen phosphate is sourced from PubChem (CID 87707822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).