[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate

C10H17O4P — CID 102449843

IUPAC[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate
SMILESC=C(C)[C@@H]1CC=C(COP(=O)(O)O)CC1
InChIInChI=1S/C10H17O4P/c1-8(2)10-5-3-9(4-6-10)7-14-15(11,12)13/h3,10H,1,4-7H2,2H3,(H2,11,12,13)/t10-/m1/s1
InChIKeyADBPPIQJVUQSMD-SNVBAGLBSA-N
MW232.22 g/mol
LogP2.40
Rot. Bonds4

About [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate (PubChem CID 102449843) has the molecular formula C10H17O4P and a molecular weight of 232.22 g/mol. Its IUPAC name is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate
PubChem CID102449843
Molecular FormulaC10H17O4P
Molecular Weight232.22 g/mol
Exact Mass232.09
IUPAC Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate
SMILESC=C(C)[C@@H]1CC=C(COP(=O)(O)O)CC1
InChIInChI=1S/C10H17O4P/c1-8(2)10-5-3-9(4-6-10)7-14-15(11,12)13/h3,10H,1,4-7H2,2H3,(H2,11,12,13)/t10-/m1/s1
InChIKeyADBPPIQJVUQSMD-SNVBAGLBSA-N
XLogP2.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate (CID 102449843) is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate is C=C(C)[C@@H]1CC=C(COP(=O)(O)O)CC1.
What is the InChIKey of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate?
The InChIKey is ADBPPIQJVUQSMD-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H17O4P/c1-8(2)10-5-3-9(4-6-10)7-14-15(11,12)13/h3,10H,1,4-7H2,2H3,(H2,11,12,13)/t10-/m1/s1.
What are the key properties of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate?
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate has a molecular weight of 232.22 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 102449843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).