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

C42H82O7 — CID 175225387

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

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

2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene (PubChem CID 175225387) has the molecular formula C42H82O7 and a molecular weight of 699.11 g/mol. Its IUPAC name is 2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene.

Molecular Properties

Compound Name2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene
PubChem CID175225387
Molecular FormulaC42H82O7
Molecular Weight699.11 g/mol
Exact Mass698.61
IUPAC Name2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene
SMILESCCCCCCCCCCC(OCCC)=C(OCCC)C(C)OCOCOC(C)C(OCCC)=C(CCCCCCCCCC)OCCC
InChIInChI=1S/C42H82O7/c1-9-15-17-19-21-23-25-27-29-39(44-31-11-3)41(46-33-13-5)37(7)48-35-43-36-49-38(8)42(47-34-14-6)40(45-32-12-4)30-28-26-24-22-20-18-16-10-2/h37-38H,9-36H2,1-8H3
InChIKeyXNPVZOYZIAHBKB-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'}

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Related Compounds

2-(3,4-diethoxyhexadec-3-en-2-yloxymethoxymethoxy)-3,4-diethoxyhexadec-3-ene
CID 175226176
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
4-(5,6-diheptoxyhexadec-5-en-4-yloxymethoxymethoxy)-5,6-diheptoxyhexadec-5-ene
CID 175225984
8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene
CID 175226171
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-[6,7-di(nonoxy)pentadec-6-en-8-yloxymethoxymethoxy]-6,7-di(nonoxy)pentadec-6-ene
CID 175173843
1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene
CID 175225384
[1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene
CID 175225217
1-methoxy-1-(1-methoxy-2,3-dipropoxydodec-2-enoxy)-2,3-dipropoxydodec-2-ene
CID 175164388
3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene
CID 175165406

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene?
The IUPAC name of 2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene (CID 175225387) is 2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene.
What is the SMILES notation for 2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene?
The canonical SMILES for 2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene is CCCCCCCCCCC(OCCC)=C(OCCC)C(C)OCOCOC(C)C(OCCC)=C(CCCCCCCCCC)OCCC.
What is the InChIKey of 2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene?
The InChIKey is XNPVZOYZIAHBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O7/c1-9-15-17-19-21-23-25-27-29-39(44-31-11-3)41(46-33-13-5)37(7)48-35-43-36-49-38(8)42(47-34-14-6)40(45-32-12-4)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-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene?
2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-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-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene is sourced from PubChem (CID 175225387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).