2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one

C10H14O2 — CID 544001

IUPAC2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one
SMILESC=C(CC1C=CC(=O)O1)C(C)C
InChIInChI=1S/C10H14O2/c1-7(2)8(3)6-9-4-5-10(11)12-9/h4-5,7,9H,3,6H2,1-2H3
InChIKeyIALQVSWZBNMENW-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.07
Rot. Bonds3

About 2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one

2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one (PubChem CID 544001) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one.

Molecular Properties

Compound Name2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one
PubChem CID544001
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one
SMILESC=C(CC1C=CC(=O)O1)C(C)C
InChIInChI=1S/C10H14O2/c1-7(2)8(3)6-9-4-5-10(11)12-9/h4-5,7,9H,3,6H2,1-2H3
InChIKeyIALQVSWZBNMENW-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethyl)-2H-furan-5-one
CID 11535562
(2R)-2-[(6S,7S)-7-hydroxy-6-methyloctyl]-2H-furan-5-one
CID 100582847
3-(5-oxo-2H-furan-2-yl)propanal
CID 86229891
2-(trimethylsilyloxymethyl)-2H-furan-5-one
CID 20816445
(2R)-2-[(2-methylpropan-2-yl)oxymethyl]-2H-furan-5-one
CID 13391762
(2R)-2-[[[(1S)-1-phenylethyl]amino]methyl]-2H-furan-5-one
CID 135026714
2-(2-hydroxypropyl)-3-methyl-2,3-dihydropyran-6-one
CID 130145201
2-benzyl-2H-furan-5-one
CID 13297886
(2S)-2-hydroxy-2H-furan-5-one
CID 11073352
(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 10080412
(2S)-2-(6-hydroxy-6-methyloctyl)-2H-furan-5-one
CID 10799274
2-(phenoxymethyl)-2H-furan-5-one
CID 11275514

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one?
The IUPAC name of 2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one (CID 544001) is 2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one.
What is the SMILES notation for 2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one?
The canonical SMILES for 2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one is C=C(CC1C=CC(=O)O1)C(C)C.
What is the InChIKey of 2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one?
The InChIKey is IALQVSWZBNMENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)8(3)6-9-4-5-10(11)12-9/h4-5,7,9H,3,6H2,1-2H3.
What are the key properties of 2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one?
2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one has a molecular weight of 166.22 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-methylidenebutyl)-2H-furan-5-one is sourced from PubChem (CID 544001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).