(3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate

C12H21O4P — CID 102268064

IUPAC(3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=CC(C)(C)CC=C1
InChIInChI=1S/C12H21O4P/c1-5-14-17(13,15-6-2)16-11-8-7-9-12(3,4)10-11/h7-8,10H,5-6,9H2,1-4H3
InChIKeyPPOSDENSAVQJCM-UHFFFAOYSA-N
MW260.27 g/mol
LogP4.05
Rot. Bonds6

About (3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate

(3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate (PubChem CID 102268064) has the molecular formula C12H21O4P and a molecular weight of 260.27 g/mol. Its IUPAC name is (3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate.

Molecular Properties

Compound Name(3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate
PubChem CID102268064
Molecular FormulaC12H21O4P
Molecular Weight260.27 g/mol
Exact Mass260.12
IUPAC Name(3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC1=CC(C)(C)CC=C1
InChIInChI=1S/C12H21O4P/c1-5-14-17(13,15-6-2)16-11-8-7-9-12(3,4)10-11/h7-8,10H,5-6,9H2,1-4H3
InChIKeyPPOSDENSAVQJCM-UHFFFAOYSA-N
XLogP4.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate?
The IUPAC name of (3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate (CID 102268064) is (3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate.
What is the SMILES notation for (3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate?
The canonical SMILES for (3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate is CCOP(=O)(OCC)OC1=CC(C)(C)CC=C1.
What is the InChIKey of (3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate?
The InChIKey is PPOSDENSAVQJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O4P/c1-5-14-17(13,15-6-2)16-11-8-7-9-12(3,4)10-11/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of (3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate?
(3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate has a molecular weight of 260.27 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylcyclohexa-1,5-dien-1-yl) diethyl phosphate is sourced from PubChem (CID 102268064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).