tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol

C16H34O4 — CID 144890776

IUPACtert-butyl acetate;4-methyl-1-propoxyhexan-2-ol
SMILESCC(=O)OC(C)(C)C.CCCOCC(O)CC(C)CC
InChIInChI=1S/C10H22O2.C6H12O2/c1-4-6-12-8-10(11)7-9(3)5-2;1-5(7)8-6(2,3)4/h9-11H,4-8H2,1-3H3;1-4H3
InChIKeyXLOIEKNHVLTHIU-UHFFFAOYSA-N
MW290.44 g/mol
LogP3.56
Rot. Bonds7

About tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol

tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol (PubChem CID 144890776) has the molecular formula C16H34O4 and a molecular weight of 290.44 g/mol. Its IUPAC name is tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol.

Molecular Properties

Compound Nametert-butyl acetate;4-methyl-1-propoxyhexan-2-ol
PubChem CID144890776
Molecular FormulaC16H34O4
Molecular Weight290.44 g/mol
Exact Mass290.25
IUPAC Nametert-butyl acetate;4-methyl-1-propoxyhexan-2-ol
SMILESCC(=O)OC(C)(C)C.CCCOCC(O)CC(C)CC
InChIInChI=1S/C10H22O2.C6H12O2/c1-4-6-12-8-10(11)7-9(3)5-2;1-5(7)8-6(2,3)4/h9-11H,4-8H2,1-3H3;1-4H3
InChIKeyXLOIEKNHVLTHIU-UHFFFAOYSA-N
XLogP3.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl acetate;4-methyl-2-(propoxymethyl)hex-1-ene
CID 144890740
tert-butyl acetate;4-methyl-2-[(1-methylcyclobutyl)methyl]hexanoic acid
CID 177059780
tert-butyl (3R)-3-methylpentanoate
CID 158245009
tert-butyl acetate
CID 159704758
tert-butyl 2-(2-propoxyethoxy)propanoate
CID 66338102
4-methyl-1-(2,2,3,3-tetrafluoropropoxy)hexan-2-ol
CID 103474135
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
tert-butyl 3-methyloctanoate
CID 118562795
tert-butyl acetate;2,2-difluoropropane;2-methylpropane
CID 158638255
5-butoxy-2-tert-butyl-4-hydroxypentanoic acid
CID 107263672
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol?
The IUPAC name of tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol (CID 144890776) is tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol.
What is the SMILES notation for tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol?
The canonical SMILES for tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol is CC(=O)OC(C)(C)C.CCCOCC(O)CC(C)CC.
What is the InChIKey of tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol?
The InChIKey is XLOIEKNHVLTHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2.C6H12O2/c1-4-6-12-8-10(11)7-9(3)5-2;1-5(7)8-6(2,3)4/h9-11H,4-8H2,1-3H3;1-4H3.
What are the key properties of tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol?
tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol has a molecular weight of 290.44 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;4-methyl-1-propoxyhexan-2-ol is sourced from PubChem (CID 144890776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).