3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene

C40H78O7 — CID 175225349

IUPAC3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene
SMILESCCCCCCCCCCC(OCC)=C(OCC)C(CC)OCOCOC(CC)C(OCC)=C(CCCCCCCCCC)OCC
InChIInChI=1S/C40H78O7/c1-9-17-19-21-23-25-27-29-31-37(42-13-5)39(44-15-7)35(11-3)46-33-41-34-47-36(12-4)40(45-16-8)38(43-14-6)32-30-28-26-24-22-20-18-10-2/h35-36H,9-34H2,1-8H3
InChIKeyMRDSLYUILYOYSK-UHFFFAOYSA-N
MW671.06 g/mol
LogP12.14
Rot. Bonds36

About 3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene

3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene (PubChem CID 175225349) has the molecular formula C40H78O7 and a molecular weight of 671.06 g/mol. Its IUPAC name is 3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene.

Molecular Properties

Compound Name3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene
PubChem CID175225349
Molecular FormulaC40H78O7
Molecular Weight671.06 g/mol
Exact Mass670.57
IUPAC Name3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene
SMILESCCCCCCCCCCC(OCC)=C(OCC)C(CC)OCOCOC(CC)C(OCC)=C(CCCCCCCCCC)OCC
InChIInChI=1S/C40H78O7/c1-9-17-19-21-23-25-27-29-31-37(42-13-5)39(44-15-7)35(11-3)46-33-41-34-47-36(12-4)40(45-16-8)38(43-14-6)32-30-28-26-24-22-20-18-10-2/h35-36H,9-34H2,1-8H3
InChIKeyMRDSLYUILYOYSK-UHFFFAOYSA-N
XLogP12.14
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.06
LogP ≤ 512.14
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

8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene
CID 175165421
2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene
CID 175226176
3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene
CID 175165406
8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene
CID 175225338
9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene
CID 175225315
4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene
CID 175225984
5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene
CID 175225981
6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene
CID 175225279
8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene
CID 175226171
1,2,3-triethoxy-1-(1,2,3-triethoxypentadec-2-enoxy)pentadec-2-ene
CID 175226174
6-(4,5-dioctoxydodec-4-en-6-yloxymethoxymethoxy)-4,5-dioctoxydodec-4-ene
CID 175166311
1-(2,3-diethoxyundec-2-enoxymethoxymethoxy)-2,3-diethoxyundec-2-ene
CID 175171345

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene?
The IUPAC name of 3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene (CID 175225349) is 3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene.
What is the SMILES notation for 3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene?
The canonical SMILES for 3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene is CCCCCCCCCCC(OCC)=C(OCC)C(CC)OCOCOC(CC)C(OCC)=C(CCCCCCCCCC)OCC.
What is the InChIKey of 3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene?
The InChIKey is MRDSLYUILYOYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O7/c1-9-17-19-21-23-25-27-29-31-37(42-13-5)39(44-15-7)35(11-3)46-33-41-34-47-36(12-4)40(45-16-8)38(43-14-6)32-30-28-26-24-22-20-18-10-2/h35-36H,9-34H2,1-8H3.
What are the key properties of 3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene?
3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene has a molecular weight of 671.06 g/mol, XLogP of 12.14, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene is sourced from PubChem (CID 175225349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).