ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one

C17H34O4 — CID 91001820

IUPACethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one
SMILESCC.CC(C)CC(=O)C1CCCO1.COC(=O)CC(C)C
InChIInChI=1S/C9H16O2.C6H12O2.C2H6/c1-7(2)6-8(10)9-4-3-5-11-9;1-5(2)4-6(7)8-3;1-2/h7,9H,3-6H2,1-2H3;5H,4H2,1-3H3;1-2H3
InChIKeyHBVXPBCHKAJEPI-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.01
Rot. Bonds5

About ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one

ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one (PubChem CID 91001820) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one.

Molecular Properties

Compound Nameethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one
PubChem CID91001820
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Nameethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one
SMILESCC.CC(C)CC(=O)C1CCCO1.COC(=O)CC(C)C
InChIInChI=1S/C9H16O2.C6H12O2.C2H6/c1-7(2)6-8(10)9-4-3-5-11-9;1-5(2)4-6(7)8-3;1-2/h7,9H,3-6H2,1-2H3;5H,4H2,1-3H3;1-2H3
InChIKeyHBVXPBCHKAJEPI-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Sebacic acid, isobutyl 3-oxobut-2-yl ester
CID 91729259
Sebacic acid, isohexyl 3-oxobut-2-yl ester
CID 91729370
alpha-Methyl-gamma-(1-oxo-3-methylbutyl)-gamma-butyrolactone
CID 129829914
trans-5-(1'-Oxo-3'-methylbutyl)-3-methyldihydrofuran-2-one
CID 129829974
[(2S,5S)-5-(3-methylbutanoyl)oxolan-2-yl] acetate
CID 162400089
16-Methylheptadecyl 2-oxotetradecanoate
CID 18004143
Propan-2-yl 7-methyl-2-oxooctanoate
CID 18370424
Propan-2-yl 8-methyl-2-oxononanoate
CID 18370969
5-Hexanoyl-3-methyloxolan-2-one
CID 18406349
(2-Oxocyclopentyl) 2-ethylheptanoate
CID 20185575
1-Butanone, 3-methyl-1-(tetrahydro-2-furanyl)-
CID 23514782
Methyl 9-oxo-9-(5-pentyloxolan-2-yl)nonanoate
CID 53681456

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one?
The IUPAC name of ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one (CID 91001820) is ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one.
What is the SMILES notation for ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one?
The canonical SMILES for ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one is CC.CC(C)CC(=O)C1CCCO1.COC(=O)CC(C)C.
What is the InChIKey of ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one?
The InChIKey is HBVXPBCHKAJEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C6H12O2.C2H6/c1-7(2)6-8(10)9-4-3-5-11-9;1-5(2)4-6(7)8-3;1-2/h7,9H,3-6H2,1-2H3;5H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one?
ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-methylbutanoate;3-methyl-1-(oxolan-2-yl)butan-1-one is sourced from PubChem (CID 91001820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).