(3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane

C26H53O3P — CID 23336033

IUPAC(3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane
SMILESCCCCCCCCCCCCCCCC/C(=C/P(=O)(OC(C)C)OC(C)C)CC
InChIInChI=1S/C26H53O3P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(8-2)23-30(27,28-24(3)4)29-25(5)6/h23-25H,7-22H2,1-6H3/b26-23+
InChIKeyJFFFUKQHWZIESW-WNAAXNPUSA-N
MW444.68 g/mol
LogP10.19
Rot. Bonds21

About (3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane

(3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane (PubChem CID 23336033) has the molecular formula C26H53O3P and a molecular weight of 444.68 g/mol. Its IUPAC name is (3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane.

Molecular Properties

Compound Name(3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane
PubChem CID23336033
Molecular FormulaC26H53O3P
Molecular Weight444.68 g/mol
Exact Mass444.37
IUPAC Name(3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane
SMILESCCCCCCCCCCCCCCCC/C(=C/P(=O)(OC(C)C)OC(C)C)CC
InChIInChI=1S/C26H53O3P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(8-2)23-30(27,28-24(3)4)29-25(5)6/h23-25H,7-22H2,1-6H3/b26-23+
InChIKeyJFFFUKQHWZIESW-WNAAXNPUSA-N
XLogP10.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-(diethoxyphosphorylmethylidene)heptane
CID 10562512
(Z)-1-diethoxyphosphoryl-2-methylhex-1-ene
CID 10633435
5-(Diethoxyphosphorylmethylidene)nonane
CID 10660090
(E)-1-diethoxyphosphoryl-2-methyloct-1-ene
CID 10849072
(E)-1-dibutoxyphosphoryl-2-methyldec-1-ene
CID 101255953
9-(Dibutoxyphosphorylmethylidene)heptadecane
CID 134934627
(6E)-6-(diethoxyphosphorylmethylidene)deca-1,2-diene
CID 11483047
(E)-1-diethoxyphosphoryldodec-1-ene
CID 10040728
3-Diethoxyphosphoryldodec-1-ene
CID 10709651
(E)-1-diethoxyphosphorylhexadec-1-ene
CID 20520428
(E)-1-[ethoxy(methoxy)phosphoryl]octadec-1-ene
CID 20520429
(E)-1-[methoxy(propan-2-yloxy)phosphoryl]dodec-1-ene
CID 20520434

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane?
The IUPAC name of (3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane (CID 23336033) is (3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane.
What is the SMILES notation for (3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane?
The canonical SMILES for (3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane is CCCCCCCCCCCCCCCC/C(=C/P(=O)(OC(C)C)OC(C)C)CC.
What is the InChIKey of (3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane?
The InChIKey is JFFFUKQHWZIESW-WNAAXNPUSA-N. The full InChI is InChI=1S/C26H53O3P/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(8-2)23-30(27,28-24(3)4)29-25(5)6/h23-25H,7-22H2,1-6H3/b26-23+.
What are the key properties of (3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane?
(3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane has a molecular weight of 444.68 g/mol, XLogP of 10.19, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[di(propan-2-yloxy)phosphorylmethylidene]nonadecane is sourced from PubChem (CID 23336033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).