(6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne

C22H40O6P2 — CID 102244037

IUPAC(6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne
SMILESC#CCC(C/C=C(\C)CCC=C(C)C)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C22H40O6P2/c1-9-18-22(29(23,25-10-2)26-11-3,30(24,27-12-4)28-13-5)19-17-21(8)16-14-15-20(6)7/h1,15,17H,10-14,16,18-19H2,2-8H3/b21-17+
InChIKeyJACYOALXFZZCOI-HEHNFIMWSA-N
MW462.50 g/mol
LogP7.32
Rot. Bonds16

About (6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne

(6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne (PubChem CID 102244037) has the molecular formula C22H40O6P2 and a molecular weight of 462.50 g/mol. Its IUPAC name is (6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne.

Molecular Properties

Compound Name(6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne
PubChem CID102244037
Molecular FormulaC22H40O6P2
Molecular Weight462.50 g/mol
Exact Mass462.23
IUPAC Name(6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne
SMILESC#CCC(C/C=C(\C)CCC=C(C)C)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C22H40O6P2/c1-9-18-22(29(23,25-10-2)26-11-3,30(24,27-12-4)28-13-5)19-17-21(8)16-14-15-20(6)7/h1,15,17H,10-14,16,18-19H2,2-8H3/b21-17+
InChIKeyJACYOALXFZZCOI-HEHNFIMWSA-N
XLogP7.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Trans,6-trans,10-trans-geranylgeranyl diphosphate(3-)
CID 5497105
All-trans-pentaprenyl diphosphate(3-)
CID 25244051
All-trans-hexaprenyl diphosphate(3-)
CID 25246217
2-cis,6-trans,10-trans-Geranylgeranyl diphosphate(3-)
CID 25245826
[(6E)-7,11-dimethyldodeca-6,10-dien-2-ynyl] phosphono hydrogen phosphate
CID 90678255
Nerylneryl pyrophosphate(3-)
CID 129320372
(6E,10E)-13-diethoxyphosphoryl-2,6,10-trimethyltrideca-2,6,10-triene
CID 134870879
Di-trans,di-cis-pentaprenyl diphosphate
CID 25246285
(2Z,6Z,10Z,14Z,18E)-hexaprenyl diphosphate
CID 45479275
(2Z,6Z,10E)-tetraprenyl diphosphate
CID 45479330
omega Tri-trans,mono-cis-pentaprenyl diphosphate
CID 45479502
(2Z,6Z,10Z,14E)-pentaprenyl diphosphate
CID 45479572

Frequently Asked Questions

What is the IUPAC name of (6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne?
The IUPAC name of (6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne (CID 102244037) is (6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne.
What is the SMILES notation for (6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne?
The canonical SMILES for (6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne is C#CCC(C/C=C(\C)CCC=C(C)C)(P(=O)(OCC)OCC)P(=O)(OCC)OCC.
What is the InChIKey of (6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne?
The InChIKey is JACYOALXFZZCOI-HEHNFIMWSA-N. The full InChI is InChI=1S/C22H40O6P2/c1-9-18-22(29(23,25-10-2)26-11-3,30(24,27-12-4)28-13-5)19-17-21(8)16-14-15-20(6)7/h1,15,17H,10-14,16,18-19H2,2-8H3/b21-17+.
What are the key properties of (6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne?
(6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne has a molecular weight of 462.50 g/mol, XLogP of 7.32, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-4,4-bis(diethoxyphosphoryl)-7,11-dimethyldodeca-6,10-dien-1-yne is sourced from PubChem (CID 102244037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).