1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene

C50H98O7 — CID 163287687

IUPAC1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene
SMILESCCCCOC(C=CCCCCCCCCCCCC(OCCC)OCCC)OC(C=CCCCCCCCCCCCC(OCCC)OCCC)OCCCC
InChIInChI=1S/C50H98O7/c1-7-13-45-55-49(39-35-31-27-23-19-15-17-21-25-29-33-37-47(51-41-9-3)52-42-10-4)57-50(56-46-14-8-2)40-36-32-28-24-20-16-18-22-26-30-34-38-48(53-43-11-5)54-44-12-6/h35-36,39-40,47-50H,7-34,37-38,41-46H2,1-6H3
InChIKeyZJDLZYMGGLRHSN-UHFFFAOYSA-N
MW811.33 g/mol
LogP15.34
Rot. Bonds48

About 1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene

1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene (PubChem CID 163287687) has the molecular formula C50H98O7 and a molecular weight of 811.33 g/mol. Its IUPAC name is 1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene.

Molecular Properties

Compound Name1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene
PubChem CID163287687
Molecular FormulaC50H98O7
Molecular Weight811.33 g/mol
Exact Mass810.73
IUPAC Name1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene
SMILESCCCCOC(C=CCCCCCCCCCCCC(OCCC)OCCC)OC(C=CCCCCCCCCCCCC(OCCC)OCCC)OCCCC
InChIInChI=1S/C50H98O7/c1-7-13-45-55-49(39-35-31-27-23-19-15-17-21-25-29-33-37-47(51-41-9-3)52-42-10-4)57-50(56-46-14-8-2)40-36-32-28-24-20-16-18-22-26-30-34-38-48(53-43-11-5)54-44-12-6/h35-36,39-40,47-50H,7-34,37-38,41-46H2,1-6H3
InChIKeyZJDLZYMGGLRHSN-UHFFFAOYSA-N
XLogP15.34
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.33
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene
CID 163287774
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
CID 163287819
1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane
CID 162350401
1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene
CID 163287830
1-(15,15-dihexoxy-1-pentoxypentadec-2-enoxy)-15,15-dihexoxy-1-pentoxypentadec-2-ene
CID 163287619
1-(13,13-diheptoxy-1-pentoxytridec-2-enoxy)-13,13-diheptoxy-1-pentoxytridec-2-ene
CID 163287822
1-hexoxy-1-[1-hexoxy-15,15-di(nonoxy)pentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-ene
CID 163287991
1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
CID 163287987
1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene
CID 163287964
1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene
CID 163287744
9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene
CID 162350306

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene?
The IUPAC name of 1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene (CID 163287687) is 1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene.
What is the SMILES notation for 1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene?
The canonical SMILES for 1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene is CCCCOC(C=CCCCCCCCCCCCC(OCCC)OCCC)OC(C=CCCCCCCCCCCCC(OCCC)OCCC)OCCCC.
What is the InChIKey of 1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene?
The InChIKey is ZJDLZYMGGLRHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98O7/c1-7-13-45-55-49(39-35-31-27-23-19-15-17-21-25-29-33-37-47(51-41-9-3)52-42-10-4)57-50(56-46-14-8-2)40-36-32-28-24-20-16-18-22-26-30-34-38-48(53-43-11-5)54-44-12-6/h35-36,39-40,47-50H,7-34,37-38,41-46H2,1-6H3.
What are the key properties of 1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene?
1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene has a molecular weight of 811.33 g/mol, XLogP of 15.34, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene is sourced from PubChem (CID 163287687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).