[(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate

C15H27O4P — CID 11808819

IUPAC[(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate
SMILESC=C(C)[C@@H]1CC(OP(=O)(OCC)OCC)=C(C)[C@@H](C)C1
InChIInChI=1S/C15H27O4P/c1-7-17-20(16,18-8-2)19-15-10-14(11(3)4)9-12(5)13(15)6/h12,14H,3,7-10H2,1-2,4-6H3/t12-,14-/m0/s1
InChIKeyCHZGVIGPYXPZOH-JSGCOSHPSA-N
MW302.35 g/mol
LogP5.08
Rot. Bonds7

About [(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate

[(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate (PubChem CID 11808819) has the molecular formula C15H27O4P and a molecular weight of 302.35 g/mol. Its IUPAC name is [(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate.

Molecular Properties

Compound Name[(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate
PubChem CID11808819
Molecular FormulaC15H27O4P
Molecular Weight302.35 g/mol
Exact Mass302.16
IUPAC Name[(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate
SMILESC=C(C)[C@@H]1CC(OP(=O)(OCC)OCC)=C(C)[C@@H](C)C1
InChIInChI=1S/C15H27O4P/c1-7-17-20(16,18-8-2)19-15-10-14(11(3)4)9-12(5)13(15)6/h12,14H,3,7-10H2,1-2,4-6H3/t12-,14-/m0/s1
InChIKeyCHZGVIGPYXPZOH-JSGCOSHPSA-N
XLogP5.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.35
LogP ≤ 55.08
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

[(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 phosphate
CID 22742052
Diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate
CID 11438922
diethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate
CID 14415571
Diethyl 2-methyl-1-cyclohexen-1-yl phosphate
CID 14915288
diethyl [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl phosphate
CID 134889250
diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate
CID 135050523
[(3S)-3,7-dimethyloct-6-enyl] phosphate
CID 138983511
[(1R,5R)-1-deuterio-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] diethyl phosphate
CID 139263397
[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl hydrogen phosphate
CID 164683999
(3,3-Dimethylcyclohexen-1-yl) diethyl phosphate
CID 2733856

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate?
The IUPAC name of [(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate (CID 11808819) is [(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate.
What is the SMILES notation for [(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate?
The canonical SMILES for [(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate is C=C(C)[C@@H]1CC(OP(=O)(OCC)OCC)=C(C)[C@@H](C)C1.
What is the InChIKey of [(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate?
The InChIKey is CHZGVIGPYXPZOH-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H27O4P/c1-7-17-20(16,18-8-2)19-15-10-14(11(3)4)9-12(5)13(15)6/h12,14H,3,7-10H2,1-2,4-6H3/t12-,14-/m0/s1.
What are the key properties of [(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate?
[(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate has a molecular weight of 302.35 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl] diethyl phosphate is sourced from PubChem (CID 11808819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).