1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane

C26H52O4 — CID 151589959

IUPAC1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane
SMILESC=C(C)COCCCC(CCCCCCC)CC(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C26H52O4/c1-10-11-12-13-14-16-25(17-15-18-27-20-21(2)3)19-26(28-22(4)5,29-23(6)7)30-24(8)9/h22-25H,2,10-20H2,1,3-9H3
InChIKeyQIHJUMWYNRJNGH-UHFFFAOYSA-N
MW428.70 g/mol
LogP7.65
Rot. Bonds20

About 1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane

1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane (PubChem CID 151589959) has the molecular formula C26H52O4 and a molecular weight of 428.70 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane.

Molecular Properties

Compound Name1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane
PubChem CID151589959
Molecular FormulaC26H52O4
Molecular Weight428.70 g/mol
Exact Mass428.39
IUPAC Name1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane
SMILESC=C(C)COCCCC(CCCCCCC)CC(OC(C)C)(OC(C)C)OC(C)C
InChIInChI=1S/C26H52O4/c1-10-11-12-13-14-16-25(17-15-18-27-20-21(2)3)19-26(28-22(4)5,29-23(6)7)30-24(8)9/h22-25H,2,10-20H2,1,3-9H3
InChIKeyQIHJUMWYNRJNGH-UHFFFAOYSA-N
XLogP7.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylprop-2-enoxy)dodecane
CID 156690078
1-chloro-2-(2-methylprop-2-enoxymethyl)octane
CID 18678079
1-[2-(2-methylprop-2-enoxy)ethoxy]butane
CID 87922728
N-[2-(2-methylprop-2-enoxy)ethyl]undecan-6-amine
CID 114465862
9-(4-methylpentoxymethyl)nonadecane
CID 59523007
ethane;ethene;2-methylhex-1-ene;octane;6-pentylundecane
CID 177138791
2-[10-(2-methylprop-2-enoxy)decyl]propanedioic acid
CID 87259475
1,7-bis(2-methylprop-2-enoxy)heptan-4-yl-propoxysilane
CID 173329185
2-(4-butyldecoxy)ethanol
CID 166649163
1-[2-(heptoxymethyl)prop-2-enoxy]heptane
CID 138543680
decane;ethene;hexane;2-methylheptane;2-methylprop-1-ene;nonane
CID 172567112
CID 59269543
CID 59269543

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane?
The IUPAC name of 1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane (CID 151589959) is 1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane.
What is the SMILES notation for 1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane?
The canonical SMILES for 1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane is C=C(C)COCCCC(CCCCCCC)CC(OC(C)C)(OC(C)C)OC(C)C.
What is the InChIKey of 1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane?
The InChIKey is QIHJUMWYNRJNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O4/c1-10-11-12-13-14-16-25(17-15-18-27-20-21(2)3)19-26(28-22(4)5,29-23(6)7)30-24(8)9/h22-25H,2,10-20H2,1,3-9H3.
What are the key properties of 1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane?
1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane has a molecular weight of 428.70 g/mol, XLogP of 7.65, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoxy)-4-[2,2,2-tri(propan-2-yloxy)ethyl]undecane is sourced from PubChem (CID 151589959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).