2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene

C42H82O7 — CID 175177310

IUPAC2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene
SMILESCCCCCOC(OC(OCCCCC)C(OCCCC)=C(CCCCC)OCCCC)C(OCCCC)=C(CCCCC)OCCCC
InChIInChI=1S/C42H82O7/c1-9-17-25-29-37(43-31-21-13-5)39(45-33-23-15-7)41(47-35-27-19-11-3)49-42(48-36-28-20-12-4)40(46-34-24-16-8)38(30-26-18-10-2)44-32-22-14-6/h41-42H,9-36H2,1-8H3
InChIKeyUCXKLUKWCKIAGQ-UHFFFAOYSA-N
MW699.11 g/mol
LogP12.92
Rot. Bonds38

About 2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene

2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene (PubChem CID 175177310) has the molecular formula C42H82O7 and a molecular weight of 699.11 g/mol. Its IUPAC name is 2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene.

Molecular Properties

Compound Name2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene
PubChem CID175177310
Molecular FormulaC42H82O7
Molecular Weight699.11 g/mol
Exact Mass698.61
IUPAC Name2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene
SMILESCCCCCOC(OC(OCCCCC)C(OCCCC)=C(CCCCC)OCCCC)C(OCCCC)=C(CCCCC)OCCCC
InChIInChI=1S/C42H82O7/c1-9-17-25-29-37(43-31-21-13-5)39(45-33-23-15-7)41(47-35-27-19-11-3)49-42(48-36-28-20-12-4)40(46-34-24-16-8)38(30-26-18-10-2)44-32-22-14-6/h41-42H,9-36H2,1-8H3
InChIKeyUCXKLUKWCKIAGQ-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-diethoxy-1-pentoxyoct-2-enoxy)-2,3-diethoxy-1-pentoxyoct-2-ene
CID 175177135
1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene
CID 175225384
1-(2,3-dimethoxy-1-pentoxyoct-2-enoxy)-2,3-dimethoxy-1-pentoxyoct-2-ene
CID 175167179
1-(2,3-dimethoxy-1-nonoxytridec-2-enoxy)-2,3-dimethoxy-1-nonoxytridec-2-ene
CID 175225179
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
8-(9,10-dihexoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dihexoxyicos-9-ene
CID 175226171
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
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

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene?
The IUPAC name of 2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene (CID 175177310) is 2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene.
What is the SMILES notation for 2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene?
The canonical SMILES for 2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene is CCCCCOC(OC(OCCCCC)C(OCCCC)=C(CCCCC)OCCCC)C(OCCCC)=C(CCCCC)OCCCC.
What is the InChIKey of 2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene?
The InChIKey is UCXKLUKWCKIAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O7/c1-9-17-25-29-37(43-31-21-13-5)39(45-33-23-15-7)41(47-35-27-19-11-3)49-42(48-36-28-20-12-4)40(46-34-24-16-8)38(30-26-18-10-2)44-32-22-14-6/h41-42H,9-36H2,1-8H3.
What are the key properties of 2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene?
2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-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 2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene is sourced from PubChem (CID 175177310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).