2,6-dimethylheptan-2-yl phosphate

C9H19O4P-2 — CID 58871450

IUPAC2,6-dimethylheptan-2-yl phosphate
SMILESCC(C)CCCC(C)(C)OP(=O)([O-])[O-]
InChIInChI=1S/C9H21O4P/c1-8(2)6-5-7-9(3,4)13-14(10,11)12/h8H,5-7H2,1-4H3,(H2,10,11,12)/p-2
InChIKeyNVNYPMCHHKYRKF-UHFFFAOYSA-L
MW222.22 g/mol
LogP1.44
Rot. Bonds6

About 2,6-dimethylheptan-2-yl phosphate

2,6-dimethylheptan-2-yl phosphate (PubChem CID 58871450) has the molecular formula C9H19O4P-2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 2,6-dimethylheptan-2-yl phosphate.

Molecular Properties

Compound Name2,6-dimethylheptan-2-yl phosphate
PubChem CID58871450
Molecular FormulaC9H19O4P-2
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name2,6-dimethylheptan-2-yl phosphate
SMILESCC(C)CCCC(C)(C)OP(=O)([O-])[O-]
InChIInChI=1S/C9H21O4P/c1-8(2)6-5-7-9(3,4)13-14(10,11)12/h8H,5-7H2,1-4H3,(H2,10,11,12)/p-2
InChIKeyNVNYPMCHHKYRKF-UHFFFAOYSA-L
XLogP1.44
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-methylhexan-2-yl phosphate
CID 172708640
trisodium;6-methylheptan-1-ol;phosphate
CID 174850662
2-[4-(2,6-dimethylheptan-2-yloxy)-2-methylbutan-2-yl]oxy-N-methylethanamine
CID 156868941
[2-methyl-4-[3-(3-methylbutylsulfinyl)propylsulfinyl]butan-2-yl]oxyphosphonamidic acid
CID 90872779
(2,12-dimethyl-5,9-dioxotridecan-2-yl)oxyphosphonamidic acid
CID 23431444
N-(3-methoxy-3-methylbutyl)-4-methylpentan-1-amine
CID 103033199
N-(2,6-dimethylheptan-2-yl)hydroxylamine
CID 138599633
3,7,11,15-tetramethylhexadec-1-en-3-yl dihydrogen phosphate
CID 58871464
1-(2,13-dimethyltetradecan-2-yloxy)-2-methylpropan-2-ol
CID 146553974
methyl 2-(aminomethyl)-2,6-dimethylheptanoate
CID 106487907
(2-amino-16-methylheptadecan-2-yl)phosphonic acid
CID 146558699
2,6-dimethyl-1-(propan-2-ylamino)heptan-2-ol
CID 83168520

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-2-yl phosphate?
The IUPAC name of 2,6-dimethylheptan-2-yl phosphate (CID 58871450) is 2,6-dimethylheptan-2-yl phosphate.
What is the SMILES notation for 2,6-dimethylheptan-2-yl phosphate?
The canonical SMILES for 2,6-dimethylheptan-2-yl phosphate is CC(C)CCCC(C)(C)OP(=O)([O-])[O-].
What is the InChIKey of 2,6-dimethylheptan-2-yl phosphate?
The InChIKey is NVNYPMCHHKYRKF-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H21O4P/c1-8(2)6-5-7-9(3,4)13-14(10,11)12/h8H,5-7H2,1-4H3,(H2,10,11,12)/p-2.
What are the key properties of 2,6-dimethylheptan-2-yl phosphate?
2,6-dimethylheptan-2-yl phosphate has a molecular weight of 222.22 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-2-yl phosphate is sourced from PubChem (CID 58871450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).