1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane

C25H50O4 — CID 152505877

IUPAC1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane
SMILESCCCCCCCCC(CCOC=C(C)C)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C25H50O4/c1-10-11-12-13-14-15-16-24(17-18-26-19-20(2)3)25(27-21(4)5,28-22(6)7)29-23(8)9/h19,21-24H,10-18H2,1-9H3
InChIKeyYELIDQDJAMYSHS-UHFFFAOYSA-N
MW414.67 g/mol
LogP7.61
Rot. Bonds18

About 1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane

1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane (PubChem CID 152505877) has the molecular formula C25H50O4 and a molecular weight of 414.67 g/mol. Its IUPAC name is 1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane.

Molecular Properties

Compound Name1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane
PubChem CID152505877
Molecular FormulaC25H50O4
Molecular Weight414.67 g/mol
Exact Mass414.37
IUPAC Name1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane
SMILESCCCCCCCCC(CCOC=C(C)C)C(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C25H50O4/c1-10-11-12-13-14-15-16-24(17-18-26-19-20(2)3)25(27-21(4)5,28-22(6)7)29-23(8)9/h19,21-24H,10-18H2,1-9H3
InChIKeyYELIDQDJAMYSHS-UHFFFAOYSA-N
XLogP7.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,2-dimethoxy-3-[2-(2-methylprop-1-enoxy)ethyl]undecane
CID 150210042
2-methoxy-2-methyl-3-[2-(2-methylprop-1-enoxy)ethyl]undecane
CID 150933337
4-[tri(propan-2-yloxy)methyl]dodecanoic acid
CID 151455459
1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane
CID 151669303
1,2,3,4,5-pentafluoro-6-[5-[tri(propan-2-yloxy)methyl]tridecyl]benzene
CID 150781064
2-[4-[tri(propan-2-yloxy)methyl]dodecoxymethyl]oxirane
CID 150630689
6-(trimethoxymethyl)tridecane
CID 151806345
1-[9-[dimethoxy(propan-2-yloxy)methyl]heptadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151377315
1,2,3,4,5-pentafluoro-6-[4-[tri(propan-2-yloxy)methyl]dodecan-2-yl]benzene
CID 150407829
3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol
CID 150466211
7-[tri(propan-2-yloxy)methyl]pentadec-5-ene
CID 150643499
5-[1,1,1-tri(propan-2-yloxy)decan-2-yl]cyclopenta-1,3-diene
CID 150250657

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane?
The IUPAC name of 1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane (CID 152505877) is 1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane.
What is the SMILES notation for 1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane?
The canonical SMILES for 1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane is CCCCCCCCC(CCOC=C(C)C)C(OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane?
The InChIKey is YELIDQDJAMYSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O4/c1-10-11-12-13-14-15-16-24(17-18-26-19-20(2)3)25(27-21(4)5,28-22(6)7)29-23(8)9/h19,21-24H,10-18H2,1-9H3.
What are the key properties of 1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane?
1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane has a molecular weight of 414.67 g/mol, XLogP of 7.61, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane is sourced from PubChem (CID 152505877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).