3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one

C12H20O2 — CID 90932452

IUPAC3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one
SMILESCCCC1OC(=O)C(C)=C1C(C)CC
InChIInChI=1S/C12H20O2/c1-5-7-10-11(8(3)6-2)9(4)12(13)14-10/h8,10H,5-7H2,1-4H3
InChIKeyNKJQJNUPQMPVEO-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.07
Rot. Bonds4

About 3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one

3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one (PubChem CID 90932452) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one.

Molecular Properties

Compound Name3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one
PubChem CID90932452
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one
SMILESCCCC1OC(=O)C(C)=C1C(C)CC
InChIInChI=1S/C12H20O2/c1-5-7-10-11(8(3)6-2)9(4)12(13)14-10/h8,10H,5-7H2,1-4H3
InChIKeyNKJQJNUPQMPVEO-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Menthalactone
CID 94349
Sarcophine
CID 6436805
(-)-Mintlactone
CID 642875
Isomintlactone
CID 642876
10-Methyldodec-2-en-4-olide
CID 21778198
Americanolide D
CID 389712
(6E,10R,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione
CID 15523780
Mintlactone, (+)-
CID 10986613
Dihydrobovolide, (+-)-
CID 13192443
3,8,12,16-Tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 317613
(1S,2E,6R,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 14586904
3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one
CID 118721520

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one?
The IUPAC name of 3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one (CID 90932452) is 3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one.
What is the SMILES notation for 3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one?
The canonical SMILES for 3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one is CCCC1OC(=O)C(C)=C1C(C)CC.
What is the InChIKey of 3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one?
The InChIKey is NKJQJNUPQMPVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-7-10-11(8(3)6-2)9(4)12(13)14-10/h8,10H,5-7H2,1-4H3.
What are the key properties of 3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one?
3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one has a molecular weight of 196.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-methyl-2-propyl-2H-furan-5-one is sourced from PubChem (CID 90932452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).