3-[but-3-enyl(methoxy)phosphoryl]propylbenzene

C14H21O2P — CID 11172792

IUPAC3-[but-3-enyl(methoxy)phosphoryl]propylbenzene
SMILESC=CCCP(=O)(CCCc1ccccc1)OC
InChIInChI=1S/C14H21O2P/c1-3-4-12-17(15,16-2)13-8-11-14-9-6-5-7-10-14/h3,5-7,9-10H,1,4,8,11-13H2,2H3
InChIKeyRYROXDJWPHWXGY-UHFFFAOYSA-N
MW252.29 g/mol
LogP4.12
Rot. Bonds8

About 3-[but-3-enyl(methoxy)phosphoryl]propylbenzene

3-[but-3-enyl(methoxy)phosphoryl]propylbenzene (PubChem CID 11172792) has the molecular formula C14H21O2P and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-[but-3-enyl(methoxy)phosphoryl]propylbenzene.

Molecular Properties

Compound Name3-[but-3-enyl(methoxy)phosphoryl]propylbenzene
PubChem CID11172792
Molecular FormulaC14H21O2P
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name3-[but-3-enyl(methoxy)phosphoryl]propylbenzene
SMILESC=CCCP(=O)(CCCc1ccccc1)OC
InChIInChI=1S/C14H21O2P/c1-3-4-12-17(15,16-2)13-8-11-14-9-6-5-7-10-14/h3,5-7,9-10H,1,4,8,11-13H2,2H3
InChIKeyRYROXDJWPHWXGY-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[methoxy(pentyl)phosphoryl]propylbenzene
CID 11173209
hept-6-enylbenzene
CID 15608161
but-3-enylbenzene;silver
CID 174999453
1-hex-5-enyl-4-phenylbenzene
CID 59235470
1-dimethoxyphosphoryl-5-phenylpentan-1-one
CID 118861235
hex-5-en-1-ol;methoxymethylbenzene
CID 143092663
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
7-methoxyheptylbenzene
CID 54276867
[benzyl(methoxy)phosphoryl]methanol
CID 54224349
but-3-enylbenzene;penta-1,4-diene;1,4-xylene
CID 145097362
[but-3-enyl(chloro)phosphoryl]oxybenzene
CID 177370150
(1S)-1-dimethoxyphosphoryl-3-phenylpropan-1-ol
CID 102595949

Frequently Asked Questions

What is the IUPAC name of 3-[but-3-enyl(methoxy)phosphoryl]propylbenzene?
The IUPAC name of 3-[but-3-enyl(methoxy)phosphoryl]propylbenzene (CID 11172792) is 3-[but-3-enyl(methoxy)phosphoryl]propylbenzene.
What is the SMILES notation for 3-[but-3-enyl(methoxy)phosphoryl]propylbenzene?
The canonical SMILES for 3-[but-3-enyl(methoxy)phosphoryl]propylbenzene is C=CCCP(=O)(CCCc1ccccc1)OC.
What is the InChIKey of 3-[but-3-enyl(methoxy)phosphoryl]propylbenzene?
The InChIKey is RYROXDJWPHWXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O2P/c1-3-4-12-17(15,16-2)13-8-11-14-9-6-5-7-10-14/h3,5-7,9-10H,1,4,8,11-13H2,2H3.
What are the key properties of 3-[but-3-enyl(methoxy)phosphoryl]propylbenzene?
3-[but-3-enyl(methoxy)phosphoryl]propylbenzene has a molecular weight of 252.29 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[but-3-enyl(methoxy)phosphoryl]propylbenzene is sourced from PubChem (CID 11172792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).