1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane

C46H90O7 — CID 175163955

IUPAC1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane
SMILESCCCCCCCCCOC(OC(OCCCCCCCCC)C(OCCC)=C(CCCCC)OCCC)C(OCCC)=C(CCCCC)OCCC
InChIInChI=1S/C46H90O7/c1-9-17-21-23-25-27-31-39-51-45(43(49-37-15-7)41(47-35-13-5)33-29-19-11-3)53-46(52-40-32-28-26-24-22-18-10-2)44(50-38-16-8)42(48-36-14-6)34-30-20-12-4/h45-46H,9-40H2,1-8H3
InChIKeyVUVAPZJTVKASJP-UHFFFAOYSA-N
MW755.22 g/mol
LogP14.48
Rot. Bonds42

About 1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane

1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane (PubChem CID 175163955) has the molecular formula C46H90O7 and a molecular weight of 755.22 g/mol. Its IUPAC name is 1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane.

Molecular Properties

Compound Name1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane
PubChem CID175163955
Molecular FormulaC46H90O7
Molecular Weight755.22 g/mol
Exact Mass754.67
IUPAC Name1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane
SMILESCCCCCCCCCOC(OC(OCCCCCCCCC)C(OCCC)=C(CCCCC)OCCC)C(OCCC)=C(CCCCC)OCCC
InChIInChI=1S/C46H90O7/c1-9-17-21-23-25-27-31-39-51-45(43(49-37-15-7)41(47-35-13-5)33-29-19-11-3)53-46(52-40-32-28-26-24-22-18-10-2)44(50-38-16-8)42(48-36-14-6)34-30-20-12-4/h45-46H,9-40H2,1-8H3
InChIKeyVUVAPZJTVKASJP-UHFFFAOYSA-N
XLogP14.48
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.22
LogP ≤ 514.48
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane?
The IUPAC name of 1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane (CID 175163955) is 1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane.
What is the SMILES notation for 1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane?
The canonical SMILES for 1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane is CCCCCCCCCOC(OC(OCCCCCCCCC)C(OCCC)=C(CCCCC)OCCC)C(OCCC)=C(CCCCC)OCCC.
What is the InChIKey of 1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane?
The InChIKey is VUVAPZJTVKASJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H90O7/c1-9-17-21-23-25-27-31-39-51-45(43(49-37-15-7)41(47-35-13-5)33-29-19-11-3)53-46(52-40-32-28-26-24-22-18-10-2)44(50-38-16-8)42(48-36-14-6)34-30-20-12-4/h45-46H,9-40H2,1-8H3.
What are the key properties of 1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane?
1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane has a molecular weight of 755.22 g/mol, XLogP of 14.48, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-nonoxy-2,3-dipropoxyoct-2-enoxy)-2,3-dipropoxyoct-2-enoxy]nonane is sourced from PubChem (CID 175163955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).