heptan-4-yl dihydrogen phosphate

C7H17O4P — CID 18763997

IUPACheptan-4-yl dihydrogen phosphate
SMILESCCCC(CCC)OP(=O)(O)O
InChIInChI=1S/C7H17O4P/c1-3-5-7(6-4-2)11-12(8,9)10/h7H,3-6H2,1-2H3,(H2,8,9,10)
InChIKeyQDMDHWSMYFYOTN-UHFFFAOYSA-N
MW196.18 g/mol
LogP2.06
Rot. Bonds6

About heptan-4-yl dihydrogen phosphate

heptan-4-yl dihydrogen phosphate (PubChem CID 18763997) has the molecular formula C7H17O4P and a molecular weight of 196.18 g/mol. Its IUPAC name is heptan-4-yl dihydrogen phosphate.

Molecular Properties

Compound Nameheptan-4-yl dihydrogen phosphate
PubChem CID18763997
Molecular FormulaC7H17O4P
Molecular Weight196.18 g/mol
Exact Mass196.09
IUPAC Nameheptan-4-yl dihydrogen phosphate
SMILESCCCC(CCC)OP(=O)(O)O
InChIInChI=1S/C7H17O4P/c1-3-5-7(6-4-2)11-12(8,9)10/h7H,3-6H2,1-2H3,(H2,8,9,10)
InChIKeyQDMDHWSMYFYOTN-UHFFFAOYSA-N
XLogP2.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze heptan-4-yl dihydrogen phosphate with MolForge

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

Launch Full Analysis

Related Compounds

henicosan-4-yl dihydrogen phosphate
CID 175269897
diheptan-4-yl hydrogen phosphate
CID 22497552
6-methylnonan-4-yl dihydrogen phosphate
CID 152606222
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
azane;decan-5-yl dihydrogen phosphate
CID 88685768
potassium;hydride;tetratriacontan-17-yl dihydrogen phosphate
CID 173113859
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263
2-phosphonooxypentyl 2-methylprop-2-enoate
CID 170162383
2-methyldodecan-5-yl dihydrogen phosphate
CID 23120845
copper;octan-3-yl dihydrogen phosphate
CID 174493101
dodecan-4-yl phosphono hydrogen phosphate
CID 88765863

Frequently Asked Questions

What is the IUPAC name of heptan-4-yl dihydrogen phosphate?
The IUPAC name of heptan-4-yl dihydrogen phosphate (CID 18763997) is heptan-4-yl dihydrogen phosphate.
What is the SMILES notation for heptan-4-yl dihydrogen phosphate?
The canonical SMILES for heptan-4-yl dihydrogen phosphate is CCCC(CCC)OP(=O)(O)O.
What is the InChIKey of heptan-4-yl dihydrogen phosphate?
The InChIKey is QDMDHWSMYFYOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O4P/c1-3-5-7(6-4-2)11-12(8,9)10/h7H,3-6H2,1-2H3,(H2,8,9,10).
What are the key properties of heptan-4-yl dihydrogen phosphate?
heptan-4-yl dihydrogen phosphate has a molecular weight of 196.18 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl dihydrogen phosphate is sourced from PubChem (CID 18763997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).