diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate

C11H19O4P — CID 12063531

IUPACdiethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate
SMILESCCOP(=O)(OCC)OC1=CCCC(C)=C1
InChIInChI=1S/C11H19O4P/c1-4-13-16(12,14-5-2)15-11-8-6-7-10(3)9-11/h8-9H,4-7H2,1-3H3
InChIKeyDECQOHSLETVSEZ-UHFFFAOYSA-N
MW246.24 g/mol
LogP3.81
Rot. Bonds6

About diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate

diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate (PubChem CID 12063531) has the molecular formula C11H19O4P and a molecular weight of 246.24 g/mol. Its IUPAC name is diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate.

Molecular Properties

Compound Namediethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate
PubChem CID12063531
Molecular FormulaC11H19O4P
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Namediethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate
SMILESCCOP(=O)(OCC)OC1=CCCC(C)=C1
InChIInChI=1S/C11H19O4P/c1-4-13-16(12,14-5-2)15-11-8-6-7-10(3)9-11/h8-9H,4-7H2,1-3H3
InChIKeyDECQOHSLETVSEZ-UHFFFAOYSA-N
XLogP3.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Farnesyl pyrophosphate
CID 445713
Geranyl Diphosphate
CID 445995
2-cis,6-trans-Farnesyl diphosphate
CID 445683
2-Trans,6-cis-farnesyl diphosphate
CID 10970974
2-Trans,6-trans-farnesyl diphosphate(3-)
CID 15983959
P-(3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl) trihydrogen (diphosphate)
CID 706
Geranyl diphosphate(3-)
CID 19379894
2-cis,6-cis-Farnesyl diphosphate
CID 11132720
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, 1-(dihydrogen phosphate), (2E,6E)-
CID 10357552
Farnesyl monophosphate
CID 6440220
(2E,6E)-Farnesyl phosphate
CID 46926298
2-cis,6-trans-Farnesyl diphosphate(3-)
CID 25245621

Frequently Asked Questions

What is the IUPAC name of diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate?
The IUPAC name of diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate (CID 12063531) is diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate.
What is the SMILES notation for diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate?
The canonical SMILES for diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate is CCOP(=O)(OCC)OC1=CCCC(C)=C1.
What is the InChIKey of diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate?
The InChIKey is DECQOHSLETVSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O4P/c1-4-13-16(12,14-5-2)15-11-8-6-7-10(3)9-11/h8-9H,4-7H2,1-3H3.
What are the key properties of diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate?
diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate has a molecular weight of 246.24 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5-methylcyclohexa-1,5-dien-1-yl) phosphate is sourced from PubChem (CID 12063531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).