2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene

C42H82O7 — CID 175226176

IUPAC2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene
SMILESCCCCCCCCCCCCC(OCC)=C(OCC)C(C)OCOCOC(C)C(OCC)=C(CCCCCCCCCCCC)OCC
InChIInChI=1S/C42H82O7/c1-9-15-17-19-21-23-25-27-29-31-33-39(44-11-3)41(46-13-5)37(7)48-35-43-36-49-38(8)42(47-14-6)40(45-12-4)34-32-30-28-26-24-22-20-18-16-10-2/h37-38H,9-36H2,1-8H3
InChIKeyVUXJDYLTXLNGEU-UHFFFAOYSA-N
MW699.11 g/mol
LogP12.92
Rot. Bonds38

About 2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene

2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene (PubChem CID 175226176) has the molecular formula C42H82O7 and a molecular weight of 699.11 g/mol. Its IUPAC name is 2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene.

Molecular Properties

Compound Name2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene
PubChem CID175226176
Molecular FormulaC42H82O7
Molecular Weight699.11 g/mol
Exact Mass698.61
IUPAC Name2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene
SMILESCCCCCCCCCCCCC(OCC)=C(OCC)C(C)OCOCOC(C)C(OCC)=C(CCCCCCCCCCCC)OCC
InChIInChI=1S/C42H82O7/c1-9-15-17-19-21-23-25-27-29-31-33-39(44-11-3)41(46-13-5)37(7)48-35-43-36-49-38(8)42(47-14-6)40(45-12-4)34-32-30-28-26-24-22-20-18-16-10-2/h37-38H,9-36H2,1-8H3
InChIKeyVUXJDYLTXLNGEU-UHFFFAOYSA-N
XLogP12.92
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.11
LogP ≤ 512.92
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'}

Analyze 2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene
CID 175225387
3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene
CID 175225349
8-(7,8-diethoxytridec-7-en-6-yloxymethoxymethoxy)-6,7-diethoxytridec-6-ene
CID 175165421
1,2,3-triethoxy-1-(1,2,3-triethoxypentadec-2-enoxy)pentadec-2-ene
CID 175226174
1-(2,3-diethoxyundec-2-enoxymethoxymethoxy)-2,3-diethoxyundec-2-ene
CID 175171345
1-(2,3-diethoxy-1-pentoxyoct-2-enoxy)-2,3-diethoxy-1-pentoxyoct-2-ene
CID 175177135
5-(6,7-diheptoxynonadec-6-en-5-yloxymethoxymethoxy)-6,7-diheptoxynonadec-6-ene
CID 175225981
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene?
The IUPAC name of 2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene (CID 175226176) is 2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene.
What is the SMILES notation for 2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene?
The canonical SMILES for 2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene is CCCCCCCCCCCCC(OCC)=C(OCC)C(C)OCOCOC(C)C(OCC)=C(CCCCCCCCCCCC)OCC.
What is the InChIKey of 2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene?
The InChIKey is VUXJDYLTXLNGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O7/c1-9-15-17-19-21-23-25-27-29-31-33-39(44-11-3)41(46-13-5)37(7)48-35-43-36-49-38(8)42(47-14-6)40(45-12-4)34-32-30-28-26-24-22-20-18-16-10-2/h37-38H,9-36H2,1-8H3.
What are the key properties of 2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene?
2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene has a molecular weight of 699.11 g/mol, XLogP of 12.92, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene is sourced from PubChem (CID 175226176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).