1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene

C42H82O7 — CID 163287964

IUPAC1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene
SMILESCCCOC(CCCCCCCCCC=CC(OCC)OC(C=CCCCCCCCCCC(OCCC)OCCC)OCC)OCCC
InChIInChI=1S/C42H82O7/c1-7-35-45-39(46-36-8-2)31-27-23-19-15-13-17-21-25-29-33-41(43-11-5)49-42(44-12-6)34-30-26-22-18-14-16-20-24-28-32-40(47-37-9-3)48-38-10-4/h29-30,33-34,39-42H,7-28,31-32,35-38H2,1-6H3
InChIKeyHFRQZZOPBPVYMP-UHFFFAOYSA-N
MW699.11 g/mol
LogP12.22
Rot. Bonds40

About 1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene

1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene (PubChem CID 163287964) has the molecular formula C42H82O7 and a molecular weight of 699.11 g/mol. Its IUPAC name is 1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene.

Molecular Properties

Compound Name1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene
PubChem CID163287964
Molecular FormulaC42H82O7
Molecular Weight699.11 g/mol
Exact Mass698.61
IUPAC Name1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene
SMILESCCCOC(CCCCCCCCCC=CC(OCC)OC(C=CCCCCCCCCCC(OCCC)OCCC)OCC)OCCC
InChIInChI=1S/C42H82O7/c1-7-35-45-39(46-36-8-2)31-27-23-19-15-13-17-21-25-29-33-41(43-11-5)49-42(44-12-6)34-30-26-22-18-14-16-20-24-28-32-40(47-37-9-3)48-38-10-4/h29-30,33-34,39-42H,7-28,31-32,35-38H2,1-6H3
InChIKeyHFRQZZOPBPVYMP-UHFFFAOYSA-N
XLogP12.22
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.11
LogP ≤ 512.22
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

1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene
CID 163287744
1-ethoxy-1-(1-ethoxy-8,8-dihexoxyoct-2-enoxy)-8,8-dihexoxyoct-2-ene
CID 162350665
13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene
CID 163287774
1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene
CID 163287687
1,8,8-triethoxy-1-(1,8,8-triethoxyoct-2-enoxy)oct-2-ene
CID 162350652
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
1-methoxy-1-(1-methoxy-10,10-dipropoxydec-2-enoxy)-10,10-dipropoxydec-2-ene
CID 162350636
1-(15,15-dihexoxy-1-pentoxypentadec-2-enoxy)-15,15-dihexoxy-1-pentoxypentadec-2-ene
CID 163287619
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-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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene?
The IUPAC name of 1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene (CID 163287964) is 1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene.
What is the SMILES notation for 1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene?
The canonical SMILES for 1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene is CCCOC(CCCCCCCCCC=CC(OCC)OC(C=CCCCCCCCCCC(OCCC)OCCC)OCC)OCCC.
What is the InChIKey of 1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene?
The InChIKey is HFRQZZOPBPVYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O7/c1-7-35-45-39(46-36-8-2)31-27-23-19-15-13-17-21-25-29-33-41(43-11-5)49-42(44-12-6)34-30-26-22-18-14-16-20-24-28-32-40(47-37-9-3)48-38-10-4/h29-30,33-34,39-42H,7-28,31-32,35-38H2,1-6H3.
What are the key properties of 1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene?
1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene has a molecular weight of 699.11 g/mol, XLogP of 12.22, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene is sourced from PubChem (CID 163287964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).