2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene

C16H30O6P2 — CID 153404357

IUPAC2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene
SMILESCCOP(=O)(OCC)C1=CC(C)C(C)(P(=O)(OCC)OCC)C=C1
InChIInChI=1S/C16H30O6P2/c1-7-19-23(17,20-8-2)15-11-12-16(6,14(5)13-15)24(18,21-9-3)22-10-4/h11-14H,7-10H2,1-6H3
InChIKeyQDBLKBDBUOWNIM-UHFFFAOYSA-N
MW380.36 g/mol
LogP5.37
Rot. Bonds10

About 2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene

2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene (PubChem CID 153404357) has the molecular formula C16H30O6P2 and a molecular weight of 380.36 g/mol. Its IUPAC name is 2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene
PubChem CID153404357
Molecular FormulaC16H30O6P2
Molecular Weight380.36 g/mol
Exact Mass380.15
IUPAC Name2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene
SMILESCCOP(=O)(OCC)C1=CC(C)C(C)(P(=O)(OCC)OCC)C=C1
InChIInChI=1S/C16H30O6P2/c1-7-19-23(17,20-8-2)15-11-12-16(6,14(5)13-15)24(18,21-9-3)22-10-4/h11-14H,7-10H2,1-6H3
InChIKeyQDBLKBDBUOWNIM-UHFFFAOYSA-N
XLogP5.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.36
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Lithium 1-tert-butyl-3,5-bis(diethoxyphosphoryl)benzene-4-ide
CID 15888833
5,5-Bis(diethoxyphosphoryl)-3-methylcyclohexene
CID 10937483
4,4-Bis(diethoxyphosphoryl)-3-methylcyclohexene
CID 11079109
Tetraethyl 2-bromo-p-xylenebisphosphonate
CID 86600084
5-Diethoxyphosphoryl-2,5-dimethylcyclohexa-1,3-diene
CID 141154925
4-Methylpentoxy-[6-[4-methylpentoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium
CID 141740846
2-Methylpropoxy-[6-[2-methylpropoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium
CID 141740853
3-Methylbutoxy-[6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium
CID 141740858
5-Dibutoxyphosphoryl-5-ethenylcyclohexa-1,3-diene
CID 153535402
(3,4-Dimethylcyclohexa-1,5-dien-1-yl)-ethoxyphosphinic acid
CID 153647658
(3E,6Z)-10-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)deca-1,3,6-triene
CID 156187366
(Z)-3-methylbutoxy-[(6E)-6-[3-methylbutoxy(oxido)phosphaniumylidene]cyclohexa-2,4-dien-1-ylidene]-oxidophosphanium
CID 174936668

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene?
The IUPAC name of 2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene (CID 153404357) is 2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene is CCOP(=O)(OCC)C1=CC(C)C(C)(P(=O)(OCC)OCC)C=C1.
What is the InChIKey of 2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene?
The InChIKey is QDBLKBDBUOWNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6P2/c1-7-19-23(17,20-8-2)15-11-12-16(6,14(5)13-15)24(18,21-9-3)22-10-4/h11-14H,7-10H2,1-6H3.
What are the key properties of 2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene?
2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene has a molecular weight of 380.36 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(diethoxyphosphoryl)-5,6-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 153404357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).