1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane

C17H35O3P — CID 176894700

IUPAC1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane
SMILESC=CCP(=O)(OCCCCCCC)OCCCCCCC
InChIInChI=1S/C17H35O3P/c1-4-7-9-11-13-15-19-21(18,17-6-3)20-16-14-12-10-8-5-2/h6H,3-5,7-17H2,1-2H3
InChIKeyMLPNZCPPQKAQKE-UHFFFAOYSA-N
MW318.44 g/mol
LogP6.34
Rot. Bonds16

About 1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane

1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane (PubChem CID 176894700) has the molecular formula C17H35O3P and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane.

Molecular Properties

Compound Name1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane
PubChem CID176894700
Molecular FormulaC17H35O3P
Molecular Weight318.44 g/mol
Exact Mass318.23
IUPAC Name1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane
SMILESC=CCP(=O)(OCCCCCCC)OCCCCCCC
InChIInChI=1S/C17H35O3P/c1-4-7-9-11-13-15-19-21(18,17-6-3)20-16-14-12-10-8-5-2/h6H,3-5,7-17H2,1-2H3
InChIKeyMLPNZCPPQKAQKE-UHFFFAOYSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[hexoxy(prop-2-enyl)phosphoryl]oxyhexane
CID 54567675
1-[3-[methoxy(prop-2-enyl)phosphoryl]oxypropoxy]hexadecane
CID 124635215
1-[dodecoxy(ethyl)phosphoryl]oxydodecane
CID 154323164
1-[ethyl(octoxy)phosphoryl]oxyoctane
CID 574233
N-(2-dihexoxyphosphorylethylidene)hydroxylamine
CID 169084780
1,14-bis[[ethenyl(pentoxy)phosphoryl]oxy]tetradecane
CID 156751885
1,10-bis[[ethenyl(pentoxy)phosphoryl]oxy]decane
CID 156751855
icosyl bis(tridec-12-enyl) phosphate
CID 156683093
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-dioctoxyphosphoryldecane
CID 141369437
1-diheptoxyphosphoryloctadecane
CID 153322672
1-didecoxyphosphoryltetradecane
CID 151616748

Frequently Asked Questions

What is the IUPAC name of 1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane?
The IUPAC name of 1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane (CID 176894700) is 1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane.
What is the SMILES notation for 1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane?
The canonical SMILES for 1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane is C=CCP(=O)(OCCCCCCC)OCCCCCCC.
What is the InChIKey of 1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane?
The InChIKey is MLPNZCPPQKAQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35O3P/c1-4-7-9-11-13-15-19-21(18,17-6-3)20-16-14-12-10-8-5-2/h6H,3-5,7-17H2,1-2H3.
What are the key properties of 1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane?
1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane has a molecular weight of 318.44 g/mol, XLogP of 6.34, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[heptoxy(prop-2-enyl)phosphoryl]oxyheptane is sourced from PubChem (CID 176894700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).