8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene

C36H70O7 — CID 175165421

IUPAC8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene
SMILESCCCCCC(OCC)=C(OCC)C(CCCCC)OCOCOC(CCCCC)C(OCC)=C(CCCCC)OCC
InChIInChI=1S/C36H70O7/c1-9-17-21-25-31(38-13-5)35(40-15-7)33(27-23-19-11-3)42-29-37-30-43-34(28-24-20-12-4)36(41-16-8)32(39-14-6)26-22-18-10-2/h33-34H,9-30H2,1-8H3
InChIKeyRGCVLOXJOYUONV-UHFFFAOYSA-N
MW614.95 g/mol
LogP10.58
Rot. Bonds32

About 8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene

8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene (PubChem CID 175165421) has the molecular formula C36H70O7 and a molecular weight of 614.95 g/mol. Its IUPAC name is 8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene.

Molecular Properties

Compound Name8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene
PubChem CID175165421
Molecular FormulaC36H70O7
Molecular Weight614.95 g/mol
Exact Mass614.51
IUPAC Name8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene
SMILESCCCCCC(OCC)=C(OCC)C(CCCCC)OCOCOC(CCCCC)C(OCC)=C(CCCCC)OCC
InChIInChI=1S/C36H70O7/c1-9-17-21-25-31(38-13-5)35(40-15-7)33(27-23-19-11-3)42-29-37-30-43-34(28-24-20-12-4)36(41-16-8)32(39-14-6)26-22-18-10-2/h33-34H,9-30H2,1-8H3
InChIKeyRGCVLOXJOYUONV-UHFFFAOYSA-N
XLogP10.58
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene
CID 175225349
8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene
CID 175226171
9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene
CID 175225315
8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene
CID 175225338
6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene
CID 175225279
8-[6,7-di(nonoxy)pentadec-6-en-8-yloxymethoxymethoxy]-6,7-di(nonoxy)pentadec-6-ene
CID 175173843
5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene
CID 175225981
2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene
CID 175226176
6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene
CID 175166311
4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene
CID 175225984
6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene
CID 175226007
1,2,3-triethoxy-1-(1,2,3-triethoxypentadec-2-enoxy)pentadec-2-ene
CID 175226174

Frequently Asked Questions

What is the IUPAC name of 8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene?
The IUPAC name of 8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene (CID 175165421) is 8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene.
What is the SMILES notation for 8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene?
The canonical SMILES for 8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene is CCCCCC(OCC)=C(OCC)C(CCCCC)OCOCOC(CCCCC)C(OCC)=C(CCCCC)OCC.
What is the InChIKey of 8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene?
The InChIKey is RGCVLOXJOYUONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O7/c1-9-17-21-25-31(38-13-5)35(40-15-7)33(27-23-19-11-3)42-29-37-30-43-34(28-24-20-12-4)36(41-16-8)32(39-14-6)26-22-18-10-2/h33-34H,9-30H2,1-8H3.
What are the key properties of 8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene?
8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene has a molecular weight of 614.95 g/mol, XLogP of 10.58, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene is sourced from PubChem (CID 175165421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).