(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate

C12H27O5P — CID 87438922

IUPAC(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate
SMILESCCCCCCCCC(OP(=O)(O)O)C(C)(C)O
InChIInChI=1S/C12H27O5P/c1-4-5-6-7-8-9-10-11(12(2,3)13)17-18(14,15)16/h11,13H,4-10H2,1-3H3,(H2,14,15,16)
InChIKeyISJDPWRWHZIPTR-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.99
Rot. Bonds10

About (2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate

(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate (PubChem CID 87438922) has the molecular formula C12H27O5P and a molecular weight of 282.32 g/mol. Its IUPAC name is (2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate
PubChem CID87438922
Molecular FormulaC12H27O5P
Molecular Weight282.32 g/mol
Exact Mass282.16
IUPAC Name(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate
SMILESCCCCCCCCC(OP(=O)(O)O)C(C)(C)O
InChIInChI=1S/C12H27O5P/c1-4-5-6-7-8-9-10-11(12(2,3)13)17-18(14,15)16/h11,13H,4-10H2,1-3H3,(H2,14,15,16)
InChIKeyISJDPWRWHZIPTR-UHFFFAOYSA-N
XLogP2.99
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2,2-dimethylheptan-3-yl dihydrogen phosphate
CID 151613956
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
henicosan-4-yl dihydrogen phosphate
CID 175269897
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263
azane;decan-5-yl dihydrogen phosphate
CID 88685768
2,3-dimethyldecan-2-yl dihydrogen phosphate
CID 19995674
2-phosphonooxydecylazanium
CID 102322927
copper;octan-3-yl dihydrogen phosphate
CID 174493101
2-methyldodecan-5-yl dihydrogen phosphate
CID 23120845
(3-hexadecoxy-1-hydroxy-3-methylnonadecan-2-yl) dihydrogen phosphate
CID 151947676

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate?
The IUPAC name of (2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate (CID 87438922) is (2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate.
What is the SMILES notation for (2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate?
The canonical SMILES for (2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate is CCCCCCCCC(OP(=O)(O)O)C(C)(C)O.
What is the InChIKey of (2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate?
The InChIKey is ISJDPWRWHZIPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O5P/c1-4-5-6-7-8-9-10-11(12(2,3)13)17-18(14,15)16/h11,13H,4-10H2,1-3H3,(H2,14,15,16).
What are the key properties of (2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate?
(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate has a molecular weight of 282.32 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate is sourced from PubChem (CID 87438922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).