9-(dibutoxyphosphorylmethylidene)heptadecane

C26H53O3P — CID 134934627

IUPAC9-(dibutoxyphosphorylmethylidene)heptadecane
SMILESCCCCCCCCC(=CP(=O)(OCCCC)OCCCC)CCCCCCCC
InChIInChI=1S/C26H53O3P/c1-5-9-13-15-17-19-21-26(22-20-18-16-14-10-6-2)25-30(27,28-23-11-7-3)29-24-12-8-4/h25H,5-24H2,1-4H3
InChIKeyAQZAZGOHQAIDRM-UHFFFAOYSA-N
MW444.68 g/mol
LogP10.20
Rot. Bonds23

About 9-(dibutoxyphosphorylmethylidene)heptadecane

9-(dibutoxyphosphorylmethylidene)heptadecane (PubChem CID 134934627) has the molecular formula C26H53O3P and a molecular weight of 444.68 g/mol. Its IUPAC name is 9-(dibutoxyphosphorylmethylidene)heptadecane.

Molecular Properties

Compound Name9-(dibutoxyphosphorylmethylidene)heptadecane
PubChem CID134934627
Molecular FormulaC26H53O3P
Molecular Weight444.68 g/mol
Exact Mass444.37
IUPAC Name9-(dibutoxyphosphorylmethylidene)heptadecane
SMILESCCCCCCCCC(=CP(=O)(OCCCC)OCCCC)CCCCCCCC
InChIInChI=1S/C26H53O3P/c1-5-9-13-15-17-19-21-26(22-20-18-16-14-10-6-2)25-30(27,28-23-11-7-3)29-24-12-8-4/h25H,5-24H2,1-4H3
InChIKeyAQZAZGOHQAIDRM-UHFFFAOYSA-N
XLogP10.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 510.20
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

(Z)-1-dibutoxyphosphoryldec-1-ene
CID 134934042
(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
3-(Diethoxyphosphorylmethyl)hepta-1,2-diene
CID 12533983
(E)-1-dibutoxyphosphoryl-2-methyldec-1-ene
CID 101255953
1-[Dodecoxy(hept-1-en-2-yl)phosphoryl]oxydodecane
CID 102580329
Butoxy-dec-1-en-2-yl-oxophosphanium
CID 134933792
(Z)-2-dibutoxyphosphoryl-3-methylundec-2-ene
CID 134934470
9-(1-Dibutoxyphosphorylethylidene)heptadecane
CID 134934471
butoxy-[(E)-dec-1-enyl]-oxophosphanium
CID 134992940

Frequently Asked Questions

What is the IUPAC name of 9-(dibutoxyphosphorylmethylidene)heptadecane?
The IUPAC name of 9-(dibutoxyphosphorylmethylidene)heptadecane (CID 134934627) is 9-(dibutoxyphosphorylmethylidene)heptadecane.
What is the SMILES notation for 9-(dibutoxyphosphorylmethylidene)heptadecane?
The canonical SMILES for 9-(dibutoxyphosphorylmethylidene)heptadecane is CCCCCCCCC(=CP(=O)(OCCCC)OCCCC)CCCCCCCC.
What is the InChIKey of 9-(dibutoxyphosphorylmethylidene)heptadecane?
The InChIKey is AQZAZGOHQAIDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53O3P/c1-5-9-13-15-17-19-21-26(22-20-18-16-14-10-6-2)25-30(27,28-23-11-7-3)29-24-12-8-4/h25H,5-24H2,1-4H3.
What are the key properties of 9-(dibutoxyphosphorylmethylidene)heptadecane?
9-(dibutoxyphosphorylmethylidene)heptadecane has a molecular weight of 444.68 g/mol, XLogP of 10.20, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dibutoxyphosphorylmethylidene)heptadecane is sourced from PubChem (CID 134934627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).