1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene

C44H86O7 — CID 175226304

IUPAC1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene
SMILESCCCCCCCCCCCCCCCCC(OC)=C(OC)C(OC)OC(OC)C(OC)=C(CCCCCCCCCCCCCCCC)OC
InChIInChI=1S/C44H86O7/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(45-3)41(47-5)43(49-7)51-44(50-8)42(48-6)40(46-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44H,9-38H2,1-8H3
InChIKeyXYVSPUFTVZLKPD-UHFFFAOYSA-N
MW727.17 g/mol
LogP13.70
Rot. Bonds40

About 1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene

1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene (PubChem CID 175226304) has the molecular formula C44H86O7 and a molecular weight of 727.17 g/mol. Its IUPAC name is 1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene.

Molecular Properties

Compound Name1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene
PubChem CID175226304
Molecular FormulaC44H86O7
Molecular Weight727.17 g/mol
Exact Mass726.64
IUPAC Name1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene
SMILESCCCCCCCCCCCCCCCCC(OC)=C(OC)C(OC)OC(OC)C(OC)=C(CCCCCCCCCCCCCCCC)OC
InChIInChI=1S/C44H86O7/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(45-3)41(47-5)43(49-7)51-44(50-8)42(48-6)40(46-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44H,9-38H2,1-8H3
InChIKeyXYVSPUFTVZLKPD-UHFFFAOYSA-N
XLogP13.70
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.17
LogP ≤ 513.70
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-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-methoxy-1-(1-methoxy-2,3-dipropoxydodec-2-enoxy)-2,3-dipropoxydodec-2-ene
CID 175164388
[1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene
CID 175226209
6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene
CID 175226007
1,1-dimethoxyoctadecan-2-one
CID 54059971
1,2,3-triethoxy-1-(1,2,3-triethoxypentadec-2-enoxy)pentadec-2-ene
CID 175226174
1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene
CID 175225384
[1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene
CID 175225285
2,3-dibutoxy-1-(2,3-dibutoxy-1-pentoxyoct-2-enoxy)-1-pentoxyoct-2-ene
CID 175177310
(Z)-1,2-dimethoxy-1-(methoxymethoxy)tridec-1-ene
CID 166758033
1-(2,3-diethoxy-1-pentoxyoct-2-enoxy)-2,3-diethoxy-1-pentoxyoct-2-ene
CID 175177135

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene?
The IUPAC name of 1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene (CID 175226304) is 1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene.
What is the SMILES notation for 1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene?
The canonical SMILES for 1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene is CCCCCCCCCCCCCCCCC(OC)=C(OC)C(OC)OC(OC)C(OC)=C(CCCCCCCCCCCCCCCC)OC.
What is the InChIKey of 1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene?
The InChIKey is XYVSPUFTVZLKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O7/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(45-3)41(47-5)43(49-7)51-44(50-8)42(48-6)40(46-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h43-44H,9-38H2,1-8H3.
What are the key properties of 1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene?
1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene has a molecular weight of 727.17 g/mol, XLogP of 13.70, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-1-(1,2,3-trimethoxynonadec-2-enoxy)nonadec-2-ene is sourced from PubChem (CID 175226304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).