1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane

C29H58O4 — CID 150019629

IUPAC1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane
SMILESCCC=COCCCC(CCCCCCCC)C(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C29H58O4/c1-12-14-16-17-18-19-21-25(22-20-24-30-23-15-13-2)29(31-26(3,4)5,32-27(6,7)8)33-28(9,10)11/h15,23,25H,12-14,16-22,24H2,1-11H3
InChIKeyDEZOYFJJWMLARN-UHFFFAOYSA-N
MW470.78 g/mol
LogP9.17
Rot. Bonds17

About 1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane

1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane (PubChem CID 150019629) has the molecular formula C29H58O4 and a molecular weight of 470.78 g/mol. Its IUPAC name is 1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane.

Molecular Properties

Compound Name1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane
PubChem CID150019629
Molecular FormulaC29H58O4
Molecular Weight470.78 g/mol
Exact Mass470.43
IUPAC Name1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane
SMILESCCC=COCCCC(CCCCCCCC)C(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
InChIInChI=1S/C29H58O4/c1-12-14-16-17-18-19-21-25(22-20-24-30-23-15-13-2)29(31-26(3,4)5,32-27(6,7)8)33-28(9,10)11/h15,23,25H,12-14,16-22,24H2,1-11H3
InChIKeyDEZOYFJJWMLARN-UHFFFAOYSA-N
XLogP9.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 59.17
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

5-[tris[(2-methylpropan-2-yl)oxy]methyl]tridecane
CID 150125068
1-but-1-enoxy-4-(triethoxymethyl)dodecane;1-prop-1-enoxy-4-(trimethoxymethyl)dodecane
CID 162010772
1-[(E)-but-1-enoxy]heptane
CID 5366295
1-prop-1-enoxy-4-(tributoxymethyl)dodecane
CID 150147229
3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol
CID 150305837
1-[(E)-but-1-enoxy]butane
CID 5364928
6-(trimethoxymethyl)tridecane
CID 151806345
1,4-bis[(E)-but-1-enoxy]butane
CID 22051874
2,2-dimethoxyundecane;1-propoxybut-1-ene
CID 158397642
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
5-(butoxy-ethoxy-methoxymethyl)tridecane
CID 150034596

Frequently Asked Questions

What is the IUPAC name of 1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane?
The IUPAC name of 1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane (CID 150019629) is 1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane.
What is the SMILES notation for 1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane?
The canonical SMILES for 1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane is CCC=COCCCC(CCCCCCCC)C(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C.
What is the InChIKey of 1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane?
The InChIKey is DEZOYFJJWMLARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O4/c1-12-14-16-17-18-19-21-25(22-20-24-30-23-15-13-2)29(31-26(3,4)5,32-27(6,7)8)33-28(9,10)11/h15,23,25H,12-14,16-22,24H2,1-11H3.
What are the key properties of 1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane?
1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane has a molecular weight of 470.78 g/mol, XLogP of 9.17, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-enoxy-4-[tris[(2-methylpropan-2-yl)oxy]methyl]dodecane is sourced from PubChem (CID 150019629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).