4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene

C28H58O2 — CID 160860285

IUPAC4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene
SMILESC=CC.CCCCCCCCCCOC(C)(CCC)C(CCCCCCCC)OC
InChIInChI=1S/C25H52O2.C3H6/c1-6-9-11-13-15-16-18-20-23-27-25(4,22-8-3)24(26-5)21-19-17-14-12-10-7-2;1-3-2/h24H,6-23H2,1-5H3;3H,1H2,2H3
InChIKeySKJSLHGCEWNFHI-UHFFFAOYSA-N
MW426.77 g/mol
LogP9.66
Rot. Bonds21

About 4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene

4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene (PubChem CID 160860285) has the molecular formula C28H58O2 and a molecular weight of 426.77 g/mol. Its IUPAC name is 4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene.

Molecular Properties

Compound Name4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene
PubChem CID160860285
Molecular FormulaC28H58O2
Molecular Weight426.77 g/mol
Exact Mass426.44
IUPAC Name4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene
SMILESC=CC.CCCCCCCCCCOC(C)(CCC)C(CCCCCCCC)OC
InChIInChI=1S/C25H52O2.C3H6/c1-6-9-11-13-15-16-18-20-23-27-25(4,22-8-3)24(26-5)21-19-17-14-12-10-7-2;1-3-2/h24H,6-23H2,1-5H3;3H,1H2,2H3
InChIKeySKJSLHGCEWNFHI-UHFFFAOYSA-N
XLogP9.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene?
The IUPAC name of 4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene (CID 160860285) is 4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene.
What is the SMILES notation for 4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene?
The canonical SMILES for 4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene is C=CC.CCCCCCCCCCOC(C)(CCC)C(CCCCCCCC)OC.
What is the InChIKey of 4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene?
The InChIKey is SKJSLHGCEWNFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O2.C3H6/c1-6-9-11-13-15-16-18-20-23-27-25(4,22-8-3)24(26-5)21-19-17-14-12-10-7-2;1-3-2/h24H,6-23H2,1-5H3;3H,1H2,2H3.
What are the key properties of 4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene?
4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene has a molecular weight of 426.77 g/mol, XLogP of 9.66, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-5-methoxy-4-methyltridecane;prop-1-ene is sourced from PubChem (CID 160860285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).