(6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene

C23H46O6P2 — CID 10412888

IUPAC(6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene
SMILESCCOP(=O)(OCC)C(CCCCC/C=C(\C)CCC=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C23H46O6P2/c1-8-26-30(24,27-9-2)23(31(25,28-10-3)29-11-4)20-15-13-12-14-18-22(7)19-16-17-21(5)6/h17-18,23H,8-16,19-20H2,1-7H3/b22-18+
InChIKeyIDAJPJVDNSMMFV-RELWKKBWSA-N
MW480.56 g/mol
LogP8.49
Rot. Bonds19

About (6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene

(6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene (PubChem CID 10412888) has the molecular formula C23H46O6P2 and a molecular weight of 480.56 g/mol. Its IUPAC name is (6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene.

Molecular Properties

Compound Name(6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene
PubChem CID10412888
Molecular FormulaC23H46O6P2
Molecular Weight480.56 g/mol
Exact Mass480.28
IUPAC Name(6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene
SMILESCCOP(=O)(OCC)C(CCCCC/C=C(\C)CCC=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C23H46O6P2/c1-8-26-30(24,27-9-2)23(31(25,28-10-3)29-11-4)20-15-13-12-14-18-22(7)19-16-17-21(5)6/h17-18,23H,8-16,19-20H2,1-7H3/b22-18+
InChIKeyIDAJPJVDNSMMFV-RELWKKBWSA-N
XLogP8.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Geranylgeranyl pyrophosphate
CID 447277
2-cis,6-trans,10-trans-Geranylgeranyl diphosphate
CID 5281909
All-trans-hexaprenyl diphosphate
CID 5280413
2-Trans,6-trans,10-trans-geranylgeranyl diphosphate(3-)
CID 5497105
2-Trans,6-cis,10-trans-geranylgeranyl diphosphate
CID 9868371
all-trans-Pentaprenyl diphosphate
CID 5280659
CID 735
CID 735
((E)-9,13-Dimethyl-1-phosphono-tetradeca-8,12-dienyl)-phosphonic acid
CID 9977175
[(E)-1-(Hydroxy-methyl-phosphinoyl)-8,12-dimethyl-trideca-7,11-dienyl]-phosphonic acid
CID 10090298
((E)-10,14-Dimethyl-1-phosphono-pentadeca-9,13-dienyl)-phosphonic acid
CID 10430849
((8E,12E)-9,13,17-Trimethyl-1-phosphono-octadeca-8,12,16-trienyl)-phosphonic acid
CID 11744476
All-trans-octaprenyl diphosphate(2-)
CID 25245331

Frequently Asked Questions

What is the IUPAC name of (6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene?
The IUPAC name of (6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene (CID 10412888) is (6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene.
What is the SMILES notation for (6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene?
The canonical SMILES for (6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene is CCOP(=O)(OCC)C(CCCCC/C=C(\C)CCC=C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of (6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene?
The InChIKey is IDAJPJVDNSMMFV-RELWKKBWSA-N. The full InChI is InChI=1S/C23H46O6P2/c1-8-26-30(24,27-9-2)23(31(25,28-10-3)29-11-4)20-15-13-12-14-18-22(7)19-16-17-21(5)6/h17-18,23H,8-16,19-20H2,1-7H3/b22-18+.
What are the key properties of (6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene?
(6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene has a molecular weight of 480.56 g/mol, XLogP of 8.49, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-13,13-bis(diethoxyphosphoryl)-2,6-dimethyltrideca-2,6-diene is sourced from PubChem (CID 10412888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).