2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane

C22H42O5 — CID 151421747

IUPAC2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane
SMILESCC=COC(C)CCCCCCCCCC1(OC)CCCOC1(OC)OC
InChIInChI=1S/C22H42O5/c1-6-18-26-20(2)15-12-10-8-7-9-11-13-16-21(23-3)17-14-19-27-22(21,24-4)25-5/h6,18,20H,7-17,19H2,1-5H3
InChIKeyPARJETWDYOMSCL-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.58
Rot. Bonds15

About 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane

2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane (PubChem CID 151421747) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane.

Molecular Properties

Compound Name2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane
PubChem CID151421747
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane
SMILESCC=COC(C)CCCCCCCCCC1(OC)CCCOC1(OC)OC
InChIInChI=1S/C22H42O5/c1-6-18-26-20(2)15-12-10-8-7-9-11-13-16-21(23-3)17-14-19-27-22(21,24-4)25-5/h6,18,20H,7-17,19H2,1-5H3
InChIKeyPARJETWDYOMSCL-UHFFFAOYSA-N
XLogP5.58
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane?
The IUPAC name of 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane (CID 151421747) is 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane.
What is the SMILES notation for 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane?
The canonical SMILES for 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane is CC=COC(C)CCCCCCCCCC1(OC)CCCOC1(OC)OC.
What is the InChIKey of 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane?
The InChIKey is PARJETWDYOMSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5/c1-6-18-26-20(2)15-12-10-8-7-9-11-13-16-21(23-3)17-14-19-27-22(21,24-4)25-5/h6,18,20H,7-17,19H2,1-5H3.
What are the key properties of 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane?
2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane has a molecular weight of 386.57 g/mol, XLogP of 5.58, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane is sourced from PubChem (CID 151421747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).