butan-1-ol;3-methylbutyl acetate

C11H24O3 — CID 159919407

IUPACbutan-1-ol;3-methylbutyl acetate
SMILESCC(=O)OCCC(C)C.CCCCO
InChIInChI=1S/C7H14O2.C4H10O/c1-6(2)4-5-9-7(3)8;1-2-3-4-5/h6H,4-5H2,1-3H3;5H,2-4H2,1H3
InChIKeyNYEXUBCRHHXXTD-UHFFFAOYSA-N
MW204.31 g/mol
LogP2.37
Rot. Bonds5

About butan-1-ol;3-methylbutyl acetate

butan-1-ol;3-methylbutyl acetate (PubChem CID 159919407) has the molecular formula C11H24O3 and a molecular weight of 204.31 g/mol. Its IUPAC name is butan-1-ol;3-methylbutyl acetate.

Molecular Properties

Compound Namebutan-1-ol;3-methylbutyl acetate
PubChem CID159919407
Molecular FormulaC11H24O3
Molecular Weight204.31 g/mol
Exact Mass204.17
IUPAC Namebutan-1-ol;3-methylbutyl acetate
SMILESCC(=O)OCCC(C)C.CCCCO
InChIInChI=1S/C7H14O2.C4H10O/c1-6(2)4-5-9-7(3)8;1-2-3-4-5/h6H,4-5H2,1-3H3;5H,2-4H2,1H3
InChIKeyNYEXUBCRHHXXTD-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze butan-1-ol;3-methylbutyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptane;3-methylbutyl acetate
CID 89407384
butyl acetate;3-methylbutan-1-ol
CID 160765473
butan-1-ol;4-hydroxybutyl acetate
CID 141004053
3-methylbutyl acetate;oxophosphanium
CID 159706016
butyl acetate;2-methylpropan-1-ol
CID 118093159
butane-1,4-diol;butyl acetate
CID 87703873
ethyl 2-hydroxypropanoate;3-methylbutyl acetate
CID 159025256
calcium;3-methylbutyl acetate;bis(octadecanoate)
CID 174809454
ethyl hexadecanoate;ethyl pentanoate;3-methylbutyl acetate
CID 159077552
dodecan-1-ol;pentyl acetate
CID 174729333
acetaldehyde;ethyl acetate;3-methylbutyl acetate
CID 160802791
butan-1-ol;ethyl acetate;hydrate
CID 19878091

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;3-methylbutyl acetate?
The IUPAC name of butan-1-ol;3-methylbutyl acetate (CID 159919407) is butan-1-ol;3-methylbutyl acetate.
What is the SMILES notation for butan-1-ol;3-methylbutyl acetate?
The canonical SMILES for butan-1-ol;3-methylbutyl acetate is CC(=O)OCCC(C)C.CCCCO.
What is the InChIKey of butan-1-ol;3-methylbutyl acetate?
The InChIKey is NYEXUBCRHHXXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C4H10O/c1-6(2)4-5-9-7(3)8;1-2-3-4-5/h6H,4-5H2,1-3H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;3-methylbutyl acetate?
butan-1-ol;3-methylbutyl acetate has a molecular weight of 204.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;3-methylbutyl acetate is sourced from PubChem (CID 159919407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).