2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one

C9H12O2 — CID 6440085

IUPAC2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one
SMILESC/C=C/C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C9H12O2/c1-4-5-7-6-8(10)9(2,3)11-7/h4-6H,1-3H3/b5-4+
InChIKeyWRDZKZGGWZNIFJ-SNAWJCMRSA-N
MW152.19 g/mol
LogP1.82
Rot. Bonds1

About 2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one

2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one (PubChem CID 6440085) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one
PubChem CID6440085
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one
SMILESC/C=C/C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C9H12O2/c1-4-5-7-6-8(10)9(2,3)11-7/h4-6H,1-3H3/b5-4+
InChIKeyWRDZKZGGWZNIFJ-SNAWJCMRSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
CID 44575740
2,2-Dimethyl-5-(prop-1-en-2-yl)furan-3(2H)-one
CID 327179
2-Methyl-2-trifluoroacetyl-5-(trifluoroacetylmethylene)-2,5-dihydrofuran
CID 129812548
6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
5-[(E)-but-2-en-2-yl]-2,2-dimethylfuran-3-one
CID 11062763
3(2H)-Furanone, 5-ethyl-2,2-dimethyl-
CID 11309557
2-Acetoxy-5-methoxy-2-methyl-cyclohexadienon
CID 129647917
methyl (E)-3-(2,5-dimethyl-3-oxofuran-2-yl)prop-2-enoate
CID 146018831
(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxypropyl)-2-methylfuran-3-one
CID 178411061
3(2H)-Furanone, 5-ethenyl-2,2-dimethyl-
CID 153818
1-[(4Z,5Z)-4-ethylidene-5-(1-fluoropropylidene)furan-2-yl]propan-1-one
CID 162428082
2,2-Dimethylchromene-5,8-dione
CID 11194815

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one?
The IUPAC name of 2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one (CID 6440085) is 2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one?
The canonical SMILES for 2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one is C/C=C/C1=CC(=O)C(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one?
The InChIKey is WRDZKZGGWZNIFJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12O2/c1-4-5-7-6-8(10)9(2,3)11-7/h4-6H,1-3H3/b5-4+.
What are the key properties of 2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one?
2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(E)-prop-1-enyl]furan-3-one is sourced from PubChem (CID 6440085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).