tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene

C17H34O3 — CID 144890740

IUPACtert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene
SMILESC=C(COCCC)CC(C)CC.CC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O.C6H12O2/c1-5-7-12-9-11(4)8-10(3)6-2;1-5(7)8-6(2,3)4/h10H,4-9H2,1-3H3;1-4H3
InChIKeyXJCITHSEUYAMFR-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.75
Rot. Bonds7

About tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene

tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene (PubChem CID 144890740) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene.

Molecular Properties

Compound Nametert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene
PubChem CID144890740
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Nametert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene
SMILESC=C(COCCC)CC(C)CC.CC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O.C6H12O2/c1-5-7-12-9-11(4)8-10(3)6-2;1-5(7)8-6(2,3)4/h10H,4-9H2,1-3H3;1-4H3
InChIKeyXJCITHSEUYAMFR-UHFFFAOYSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.75
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'}

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Related Compounds

Tert-butyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate
CID 17805809
[(2E)-3,7-dimethylocta-2,6-dienyl] acetate;3,7-dimethyloct-6-enyl acetate
CID 17847969
(4-Methyl-2-methylidenehexyl) acetate
CID 21549413
(5-Methyl-2-methylidenehexyl) 2-methylpropanoate
CID 58143224
(3-Methyl-2-methylidenehexyl) 2-methylpropanoate
CID 59684123
(3-Methyl-2-methylidenehexyl) acetate
CID 59684126
(5-Methyl-2-methylidenehexyl) acetate
CID 88979323
[2-Methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 4-methyl-2-methylidenehexanoate
CID 123197969
(3,4-Dimethyl-2-methylidenehexyl) acetate
CID 123802104
(4-Ethoxy-4-ethyl-2-methylidenehexyl) acetate
CID 130375602
(3,7-Dimethyl-2-methylideneoct-6-enyl) acetate;2,3,7-trimethyloct-6-enyl acetate
CID 157897148
[(3S)-3,7-dimethyl-2-methylideneoct-6-enyl] acetate;[(3R)-3,7-dimethyl-2-methylideneoct-6-enyl] acetate
CID 161505134

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene?
The IUPAC name of tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene (CID 144890740) is tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene.
What is the SMILES notation for tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene?
The canonical SMILES for tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene is C=C(COCCC)CC(C)CC.CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene?
The InChIKey is XJCITHSEUYAMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C6H12O2/c1-5-7-12-9-11(4)8-10(3)6-2;1-5(7)8-6(2,3)4/h10H,4-9H2,1-3H3;1-4H3.
What are the key properties of tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene?
tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene has a molecular weight of 286.46 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene is sourced from PubChem (CID 144890740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).