2,2-dimethylheptan-3-yl dihydrogen phosphate

C9H21O4P — CID 151613956

IUPAC2,2-dimethylheptan-3-yl dihydrogen phosphate
SMILESCCCCC(OP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C9H21O4P/c1-5-6-7-8(9(2,3)4)13-14(10,11)12/h8H,5-7H2,1-4H3,(H2,10,11,12)
InChIKeyQNCDAKIKUJHLCF-UHFFFAOYSA-N
MW224.24 g/mol
LogP2.70
Rot. Bonds5

About 2,2-dimethylheptan-3-yl dihydrogen phosphate

2,2-dimethylheptan-3-yl dihydrogen phosphate (PubChem CID 151613956) has the molecular formula C9H21O4P and a molecular weight of 224.24 g/mol. Its IUPAC name is 2,2-dimethylheptan-3-yl dihydrogen phosphate.

Molecular Properties

Compound Name2,2-dimethylheptan-3-yl dihydrogen phosphate
PubChem CID151613956
Molecular FormulaC9H21O4P
Molecular Weight224.24 g/mol
Exact Mass224.12
IUPAC Name2,2-dimethylheptan-3-yl dihydrogen phosphate
SMILESCCCCC(OP(=O)(O)O)C(C)(C)C
InChIInChI=1S/C9H21O4P/c1-5-6-7-8(9(2,3)4)13-14(10,11)12/h8H,5-7H2,1-4H3,(H2,10,11,12)
InChIKeyQNCDAKIKUJHLCF-UHFFFAOYSA-N
XLogP2.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate
CID 87438922
azane;decan-5-yl dihydrogen phosphate
CID 88685768
2,2-dimethylheptan-3-yl carbamate
CID 175434709
azane;6-butyldecan-5-yl dihydrogen phosphate
CID 88652298
pentadecan-6-yl dihydrogen phosphate
CID 22719349
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
(1-amino-1-oxohexan-2-yl) dihydrogen phosphate
CID 141187806
bis(2,2-dimethylheptan-3-yl) hexanedioate
CID 10222539
3-(2-aminoethylamino)propane-1,1,1,3-tetrol;2,2,11-trimethyldodecan-3-yl dihydrogen phosphate
CID 160986605
3-(2,2-dimethyloctan-3-ylperoxy)-2,2-dimethyloctane
CID 175062921
heptan-4-yl dihydrogen phosphate
CID 18763997
3-(hydroxymethyl)octan-4-yl dihydrogen phosphate
CID 87707822

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylheptan-3-yl dihydrogen phosphate?
The IUPAC name of 2,2-dimethylheptan-3-yl dihydrogen phosphate (CID 151613956) is 2,2-dimethylheptan-3-yl dihydrogen phosphate.
What is the SMILES notation for 2,2-dimethylheptan-3-yl dihydrogen phosphate?
The canonical SMILES for 2,2-dimethylheptan-3-yl dihydrogen phosphate is CCCCC(OP(=O)(O)O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylheptan-3-yl dihydrogen phosphate?
The InChIKey is QNCDAKIKUJHLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O4P/c1-5-6-7-8(9(2,3)4)13-14(10,11)12/h8H,5-7H2,1-4H3,(H2,10,11,12).
What are the key properties of 2,2-dimethylheptan-3-yl dihydrogen phosphate?
2,2-dimethylheptan-3-yl dihydrogen phosphate has a molecular weight of 224.24 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylheptan-3-yl dihydrogen phosphate is sourced from PubChem (CID 151613956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).