1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene

C42H82O7 — CID 175225384

IUPAC1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene
SMILESCCCCCCCCCCC(OCCC)=C(OCCC)C(OCC)OC(OCC)C(OCCC)=C(CCCCCCCCCC)OCCC
InChIInChI=1S/C42H82O7/c1-9-17-19-21-23-25-27-29-31-37(45-33-11-3)39(47-35-13-5)41(43-15-7)49-42(44-16-8)40(48-36-14-6)38(46-34-12-4)32-30-28-26-24-22-20-18-10-2/h41-42H,9-36H2,1-8H3
InChIKeyJVDJZGMGQHDBDY-UHFFFAOYSA-N
MW699.11 g/mol
LogP12.92
Rot. Bonds38

About 1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene

1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene (PubChem CID 175225384) has the molecular formula C42H82O7 and a molecular weight of 699.11 g/mol. Its IUPAC name is 1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene.

Molecular Properties

Compound Name1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene
PubChem CID175225384
Molecular FormulaC42H82O7
Molecular Weight699.11 g/mol
Exact Mass698.61
IUPAC Name1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene
SMILESCCCCCCCCCCC(OCCC)=C(OCCC)C(OCC)OC(OCC)C(OCCC)=C(CCCCCCCCCC)OCCC
InChIInChI=1S/C42H82O7/c1-9-17-19-21-23-25-27-29-31-37(45-33-11-3)39(47-35-13-5)41(43-15-7)49-42(44-16-8)40(48-36-14-6)38(46-34-12-4)32-30-28-26-24-22-20-18-10-2/h41-42H,9-36H2,1-8H3
InChIKeyJVDJZGMGQHDBDY-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

1,2,3-triethoxy-1-(1,2,3-triethoxypentadec-2-enoxy)pentadec-2-ene
CID 175226174
1-methoxy-1-(1-methoxy-2,3-dipropoxydodec-2-enoxy)-2,3-dipropoxydodec-2-ene
CID 175164388
2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene
CID 175177310
1-(2,3-diethoxy-1-pentoxyoct-2-enoxy)-2,3-diethoxy-1-pentoxyoct-2-ene
CID 175177135
2-(3,4-dipropoxytetradec-3-en-2-yloxymethoxymethoxy)-3,4-dipropoxytetradec-3-ene
CID 175225387
9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene
CID 175225315
1-(2,3-dimethoxy-1-nonoxytridec-2-enoxy)-2,3-dimethoxy-1-nonoxytridec-2-ene
CID 175225179
1-(2,3-dimethoxy-1-pentoxyoct-2-enoxy)-2,3-dimethoxy-1-pentoxyoct-2-ene
CID 175167179
1-(2,3-diethoxy-1-methoxyhept-2-enoxy)-2,3-diethoxy-1-methoxyhept-2-ene
CID 175165112
[1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene
CID 175225217
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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene?
The IUPAC name of 1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene (CID 175225384) is 1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene.
What is the SMILES notation for 1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene?
The canonical SMILES for 1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene is CCCCCCCCCCC(OCCC)=C(OCCC)C(OCC)OC(OCC)C(OCCC)=C(CCCCCCCCCC)OCCC.
What is the InChIKey of 1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene?
The InChIKey is JVDJZGMGQHDBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O7/c1-9-17-19-21-23-25-27-29-31-37(45-33-11-3)39(47-35-13-5)41(43-15-7)49-42(44-16-8)40(48-36-14-6)38(46-34-12-4)32-30-28-26-24-22-20-18-10-2/h41-42H,9-36H2,1-8H3.
What are the key properties of 1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene?
1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-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 1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene is sourced from PubChem (CID 175225384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).