9-(1-dibutoxyphosphorylethylidene)heptadecane

C27H55O3P — CID 134934471

IUPAC9-(1-dibutoxyphosphorylethylidene)heptadecane
SMILESCCCCCCCCC(CCCCCCCC)=C(C)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C27H55O3P/c1-6-10-14-16-18-20-22-27(23-21-19-17-15-11-7-2)26(5)31(28,29-24-12-8-3)30-25-13-9-4/h6-25H2,1-5H3
InChIKeyNOBCEGUSEYXHDZ-UHFFFAOYSA-N
MW458.71 g/mol
LogP10.59
Rot. Bonds23

About 9-(1-dibutoxyphosphorylethylidene)heptadecane

9-(1-dibutoxyphosphorylethylidene)heptadecane (PubChem CID 134934471) has the molecular formula C27H55O3P and a molecular weight of 458.71 g/mol. Its IUPAC name is 9-(1-dibutoxyphosphorylethylidene)heptadecane.

Molecular Properties

Compound Name9-(1-dibutoxyphosphorylethylidene)heptadecane
PubChem CID134934471
Molecular FormulaC27H55O3P
Molecular Weight458.71 g/mol
Exact Mass458.39
IUPAC Name9-(1-dibutoxyphosphorylethylidene)heptadecane
SMILESCCCCCCCCC(CCCCCCCC)=C(C)P(=O)(OCCCC)OCCCC
InChIInChI=1S/C27H55O3P/c1-6-10-14-16-18-20-22-27(23-21-19-17-15-11-7-2)26(5)31(28,29-24-12-8-3)30-25-13-9-4/h6-25H2,1-5H3
InChIKeyNOBCEGUSEYXHDZ-UHFFFAOYSA-N
XLogP10.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 510.59
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

4,4-Bis(diethoxyphosphoryl)-1,2-dimethylcyclohexene
CID 11143434
(E)-1-dibutoxyphosphoryl-2-methyldec-1-ene
CID 101255953
1-(Diethoxyphosphorylmethyl)-2-pentylcyclohexene
CID 134877807
1-(Diethoxyphosphorylmethyl)-2-methylcyclohexene
CID 134894958
(E)-1-diethoxyphosphoryl-2,3-dimethyloct-2-ene
CID 134894993
(E)-1,1-bis(diethoxyphosphoryl)-2,3-dimethyloct-2-ene
CID 134929354
1-[Bis(diethoxyphosphoryl)methyl]-2-methylcyclohexene
CID 134929435
(Z)-2-dibutoxyphosphorylundec-2-ene
CID 134933869
(Z)-2-dibutoxyphosphoryl-3-methylundec-2-ene
CID 134934470
9-(Dibutoxyphosphorylmethylidene)heptadecane
CID 134934627
1-[Bis(diethoxyphosphoryl)methyl]-2-pentylcyclohexene
CID 134937514
(E,5E)-5-(diethoxyphosphorylmethylidene)-4-ethyldec-3-ene
CID 11186158

Frequently Asked Questions

What is the IUPAC name of 9-(1-dibutoxyphosphorylethylidene)heptadecane?
The IUPAC name of 9-(1-dibutoxyphosphorylethylidene)heptadecane (CID 134934471) is 9-(1-dibutoxyphosphorylethylidene)heptadecane.
What is the SMILES notation for 9-(1-dibutoxyphosphorylethylidene)heptadecane?
The canonical SMILES for 9-(1-dibutoxyphosphorylethylidene)heptadecane is CCCCCCCCC(CCCCCCCC)=C(C)P(=O)(OCCCC)OCCCC.
What is the InChIKey of 9-(1-dibutoxyphosphorylethylidene)heptadecane?
The InChIKey is NOBCEGUSEYXHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55O3P/c1-6-10-14-16-18-20-22-27(23-21-19-17-15-11-7-2)26(5)31(28,29-24-12-8-3)30-25-13-9-4/h6-25H2,1-5H3.
What are the key properties of 9-(1-dibutoxyphosphorylethylidene)heptadecane?
9-(1-dibutoxyphosphorylethylidene)heptadecane has a molecular weight of 458.71 g/mol, XLogP of 10.59, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-dibutoxyphosphorylethylidene)heptadecane is sourced from PubChem (CID 134934471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).