3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane

C23H46O3 — CID 167013290

IUPAC3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane
SMILESC=C(C)COC(C)(C)CCCCOC(C)(C)C(C)(C)CCOC(C)(C)C
InChIInChI=1S/C23H46O3/c1-19(2)18-26-22(8,9)14-12-13-16-25-23(10,11)21(6,7)15-17-24-20(3,4)5/h1,12-18H2,2-11H3
InChIKeyIBPGINIIVVFZHW-UHFFFAOYSA-N
MW370.62 g/mol
LogP6.55
Rot. Bonds13

About 3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane

3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane (PubChem CID 167013290) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is 3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane.

Molecular Properties

Compound Name3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane
PubChem CID167013290
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Name3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane
SMILESC=C(C)COC(C)(C)CCCCOC(C)(C)C(C)(C)CCOC(C)(C)C
InChIInChI=1S/C23H46O3/c1-19(2)18-26-22(8,9)14-12-13-16-25-23(10,11)21(6,7)15-17-24-20(3,4)5/h1,12-18H2,2-11H3
InChIKeyIBPGINIIVVFZHW-UHFFFAOYSA-N
XLogP6.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane with MolForge

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Related Compounds

10-[2,6-dimethyl-8-[(2-methylpropan-2-yl)oxy]octan-2-yl]oxy-2,6-dimethyldec-1-ene
CID 162304034
3-methyl-3-(2-methylprop-2-enoxy)-1-propan-2-yloxybutane
CID 90221696
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 114467162
7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane
CID 22907243
2-dodecoxy-2-methyltetradecane
CID 158074564
14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate
CID 166506035
5-[(2-methylpropan-2-yl)oxy]pentyl 2-methylprop-2-enoate
CID 167430528
N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]acetamide
CID 123807188
2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-amine
CID 89018610
3-methyl-3-(3-methylbut-3-enoxy)butan-1-amine
CID 155082784
6,6-dimethyl-1-[5-[(2-methylpropan-2-yl)oxy]pentoxy]heptane
CID 159349044
6-[(2-methylpropan-2-yl)oxy]hexan-2-one
CID 43793724

Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane?
The IUPAC name of 3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane (CID 167013290) is 3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane.
What is the SMILES notation for 3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane?
The canonical SMILES for 3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane is C=C(C)COC(C)(C)CCCCOC(C)(C)C(C)(C)CCOC(C)(C)C.
What is the InChIKey of 3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane?
The InChIKey is IBPGINIIVVFZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3/c1-19(2)18-26-22(8,9)14-12-13-16-25-23(10,11)21(6,7)15-17-24-20(3,4)5/h1,12-18H2,2-11H3.
What are the key properties of 3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane?
3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane has a molecular weight of 370.62 g/mol, XLogP of 6.55, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-4-[5-methyl-5-(2-methylprop-2-enoxy)hexoxy]-1-[(2-methylpropan-2-yl)oxy]pentane is sourced from PubChem (CID 167013290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).