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

C14H25O4P — CID 134889250

IUPACdiethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate
SMILESC=C(C)[C@@H]1CC=C(COP(=O)(OCC)OCC)CC1
InChIInChI=1S/C14H25O4P/c1-5-16-19(15,17-6-2)18-11-13-7-9-14(10-8-13)12(3)4/h7,14H,3,5-6,8-11H2,1-2,4H3/t14-/m1/s1
InChIKeyWIMZIQYEXDLIDZ-CQSZACIVSA-N
MW288.32 g/mol
LogP4.49
Rot. Bonds8

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

diethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate (PubChem CID 134889250) has the molecular formula C14H25O4P and a molecular weight of 288.32 g/mol. Its IUPAC name is diethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate.

Molecular Properties

Compound Namediethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate
PubChem CID134889250
Molecular FormulaC14H25O4P
Molecular Weight288.32 g/mol
Exact Mass288.15
IUPAC Namediethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate
SMILESC=C(C)[C@@H]1CC=C(COP(=O)(OCC)OCC)CC1
InChIInChI=1S/C14H25O4P/c1-5-16-19(15,17-6-2)18-11-13-7-9-14(10-8-13)12(3)4/h7,14H,3,5-6,8-11H2,1-2,4H3/t14-/m1/s1
InChIKeyWIMZIQYEXDLIDZ-CQSZACIVSA-N
XLogP4.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dolichol phosphate
CID 5280322
Dolichyl phosphate dianion
CID 46906034
[(3S)-3,7-dimethyloct-6-enyl] phosphono hydrogen phosphate
CID 137642186
6,7-Dihydrogeranyl pyrophosphate
CID 483412
[(3S)-3,7-dimethyloct-6-enyl] dihydrogen phosphate
CID 137652277
(3s,6e)-3,7,11-Trimethyldodeca-6,10-Dien-1-Yl Trihydrogen Diphosphate
CID 137348141
[(E)-3,8-dimethyldec-7-enyl] phosphono hydrogen phosphate
CID 5462166
Diethyl 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl phosphate
CID 101332558
3,7-Dimethyloct-6-enyl dihydrogen phosphate
CID 10105516
3,7-Dimethyloct-6-enyl phosphate
CID 22742052
8-[Dimethoxyphosphorylmethyl(methoxy)phosphoryl]oxy-2,6-dimethyloct-2-ene
CID 395718
[Oxido-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]phosphoryl] phosphate
CID 165368720

Frequently Asked Questions

What is the IUPAC name of diethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate?
The IUPAC name of diethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate (CID 134889250) is diethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate.
What is the SMILES notation for diethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate?
The canonical SMILES for diethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate is C=C(C)[C@@H]1CC=C(COP(=O)(OCC)OCC)CC1.
What is the InChIKey of diethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate?
The InChIKey is WIMZIQYEXDLIDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H25O4P/c1-5-16-19(15,17-6-2)18-11-13-7-9-14(10-8-13)12(3)4/h7,14H,3,5-6,8-11H2,1-2,4H3/t14-/m1/s1.
What are the key properties of diethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate?
diethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate has a molecular weight of 288.32 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate is sourced from PubChem (CID 134889250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).