[(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate

C12H23O4P — CID 177461101

IUPAC[(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)O[C@H]1C=CC(C)(C)CC1
InChIInChI=1S/C12H23O4P/c1-5-14-17(13,15-6-2)16-11-7-9-12(3,4)10-8-11/h7,9,11H,5-6,8,10H2,1-4H3/t11-/m0/s1
InChIKeyQVMCHTSFEYLYFQ-NSHDSACASA-N
MW262.29 g/mol
LogP3.93
Rot. Bonds6

About [(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate

[(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate (PubChem CID 177461101) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is [(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate.

Molecular Properties

Compound Name[(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate
PubChem CID177461101
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name[(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)O[C@H]1C=CC(C)(C)CC1
InChIInChI=1S/C12H23O4P/c1-5-14-17(13,15-6-2)16-11-7-9-12(3,4)10-8-11/h7,9,11H,5-6,8,10H2,1-4H3/t11-/m0/s1
InChIKeyQVMCHTSFEYLYFQ-NSHDSACASA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of [(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate?
The IUPAC name of [(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate (CID 177461101) is [(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate.
What is the SMILES notation for [(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate?
The canonical SMILES for [(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate is CCOP(=O)(OCC)O[C@H]1C=CC(C)(C)CC1.
What is the InChIKey of [(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate?
The InChIKey is QVMCHTSFEYLYFQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H23O4P/c1-5-14-17(13,15-6-2)16-11-7-9-12(3,4)10-8-11/h7,9,11H,5-6,8,10H2,1-4H3/t11-/m0/s1.
What are the key properties of [(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate?
[(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate has a molecular weight of 262.29 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate is sourced from PubChem (CID 177461101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).