8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide

C17H31O4P — CID 75167741

IUPAC8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
SMILESCCCCCCCCCCCC1CC2C=CCOP(=O)(O2)O1
InChIInChI=1S/C17H31O4P/c1-2-3-4-5-6-7-8-9-10-12-16-15-17-13-11-14-19-22(18,20-16)21-17/h11,13,16-17H,2-10,12,14-15H2,1H3
InChIKeyYHQUPNIDZGPSPE-UHFFFAOYSA-N
MW330.41 g/mol
LogP5.78
Rot. Bonds10

About 8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide

8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide (PubChem CID 75167741) has the molecular formula C17H31O4P and a molecular weight of 330.41 g/mol. Its IUPAC name is 8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide.

Molecular Properties

Compound Name8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
PubChem CID75167741
Molecular FormulaC17H31O4P
Molecular Weight330.41 g/mol
Exact Mass330.20
IUPAC Name8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
SMILESCCCCCCCCCCCC1CC2C=CCOP(=O)(O2)O1
InChIInChI=1S/C17H31O4P/c1-2-3-4-5-6-7-8-9-10-12-16-15-17-13-11-14-19-22(18,20-16)21-17/h11,13,16-17H,2-10,12,14-15H2,1H3
InChIKeyYHQUPNIDZGPSPE-UHFFFAOYSA-N
XLogP5.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1S,6S,8R)-8-undecyl-2,9,10-trioxa-1lambda5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
CID 53240250
Cyclohept-2-en-1-yl diethyl phosphate
CID 11586848
(6S,8R)-8-undecyl-2,9,10-trioxa-1lambda5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
CID 101501383
(6S,8S)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1lambda5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
CID 134844083
(1S,6R)-8-[(E)-undec-1-enyl]-2,9,10-trioxa-1lambda5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
CID 134943008
(6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1lambda5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol
CID 138976735
(1S,6S,8S)-8-undec-1-enyl-2,9,10-trioxa-1lambda5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
CID 53240249
4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1lambda5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol
CID 102181564
Cyclohept-2-en-1-yl ethyl hydrogen phosphate
CID 17904408
[(2Z)-cyclododec-2-en-1-yl] dihydrogen phosphate
CID 118952336
(6S,8R)-8-ethyl-2,9,10-trioxa-1lambda5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
CID 11390084
(1R,6S,8R)-8-undecyl-2,9,10-trioxa-1lambda5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
CID 46189531

Frequently Asked Questions

What is the IUPAC name of 8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
The IUPAC name of 8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide (CID 75167741) is 8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide.
What is the SMILES notation for 8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
The canonical SMILES for 8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide is CCCCCCCCCCCC1CC2C=CCOP(=O)(O2)O1.
What is the InChIKey of 8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
The InChIKey is YHQUPNIDZGPSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31O4P/c1-2-3-4-5-6-7-8-9-10-12-16-15-17-13-11-14-19-22(18,20-16)21-17/h11,13,16-17H,2-10,12,14-15H2,1H3.
What are the key properties of 8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide has a molecular weight of 330.41 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide is sourced from PubChem (CID 75167741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).