hept-1-en-3-yl methyl hydrogen phosphate

C8H17O4P — CID 175860112

IUPAChept-1-en-3-yl methyl hydrogen phosphate
SMILESC=CC(CCCC)OP(=O)(O)OC
InChIInChI=1S/C8H17O4P/c1-4-6-7-8(5-2)12-13(9,10)11-3/h5,8H,2,4,6-7H2,1,3H3,(H,9,10)
InChIKeyPZSHQMBBAHVNJL-UHFFFAOYSA-N
MW208.19 g/mol
LogP2.49
Rot. Bonds7

About hept-1-en-3-yl methyl hydrogen phosphate

hept-1-en-3-yl methyl hydrogen phosphate (PubChem CID 175860112) has the molecular formula C8H17O4P and a molecular weight of 208.19 g/mol. Its IUPAC name is hept-1-en-3-yl methyl hydrogen phosphate.

Molecular Properties

Compound Namehept-1-en-3-yl methyl hydrogen phosphate
PubChem CID175860112
Molecular FormulaC8H17O4P
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Namehept-1-en-3-yl methyl hydrogen phosphate
SMILESC=CC(CCCC)OP(=O)(O)OC
InChIInChI=1S/C8H17O4P/c1-4-6-7-8(5-2)12-13(9,10)11-3/h5,8H,2,4,6-7H2,1,3H3,(H,9,10)
InChIKeyPZSHQMBBAHVNJL-UHFFFAOYSA-N
XLogP2.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hept-1-en-3-yl methyl hydrogen 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

5-methoxypent-1-en-3-yl dihydrogen phosphate
CID 175476467
methyl pentan-2-yl hydrogen phosphate
CID 138486874
dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium
CID 129073670
2-[methoxy(methyl)phosphoryl]hexane
CID 87946542
3-methoxynon-1-ene
CID 12563924
ethenyl(octan-4-yloxy)phosphinic acid
CID 88822160
3-oct-1-en-3-yloxyoct-1-ene
CID 21413587
undec-1-en-3-yl acetate
CID 3023472
5-chlorononane;phosphoric acid
CID 88768187
oct-1-en-3-yl 2,2-dichloroacetate
CID 102074995
methyl pentadecyl hydrogen phosphate
CID 175295583
methyl octyl hydrogen phosphate
CID 13032455

Frequently Asked Questions

What is the IUPAC name of hept-1-en-3-yl methyl hydrogen phosphate?
The IUPAC name of hept-1-en-3-yl methyl hydrogen phosphate (CID 175860112) is hept-1-en-3-yl methyl hydrogen phosphate.
What is the SMILES notation for hept-1-en-3-yl methyl hydrogen phosphate?
The canonical SMILES for hept-1-en-3-yl methyl hydrogen phosphate is C=CC(CCCC)OP(=O)(O)OC.
What is the InChIKey of hept-1-en-3-yl methyl hydrogen phosphate?
The InChIKey is PZSHQMBBAHVNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O4P/c1-4-6-7-8(5-2)12-13(9,10)11-3/h5,8H,2,4,6-7H2,1,3H3,(H,9,10).
What are the key properties of hept-1-en-3-yl methyl hydrogen phosphate?
hept-1-en-3-yl methyl hydrogen phosphate has a molecular weight of 208.19 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-en-3-yl methyl hydrogen phosphate is sourced from PubChem (CID 175860112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).