2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one

C11H16O3 — CID 101413883

IUPAC2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one
SMILESC=CC(C)(O)CCC1OC(=O)C=C1C
InChIInChI=1S/C11H16O3/c1-4-11(3,13)6-5-9-8(2)7-10(12)14-9/h4,7,9,13H,1,5-6H2,2-3H3
InChIKeyQQUVUDPCFCXEGO-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.58
Rot. Bonds4

About 2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one

2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one (PubChem CID 101413883) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one
PubChem CID101413883
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one
SMILESC=CC(C)(O)CCC1OC(=O)C=C1C
InChIInChI=1S/C11H16O3/c1-4-11(3,13)6-5-9-8(2)7-10(12)14-9/h4,7,9,13H,1,5-6H2,2-3H3
InChIKeyQQUVUDPCFCXEGO-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]acetate
CID 122706594
3,6-dimethylocta-1,7-diene-3,6-diol
CID 57150044
5-(5-bromo-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpent-1-en-3-ol
CID 72810966
3-methyl-5-[(3R,6S)-4-methylidene-6-(2-methylprop-1-enyl)dioxan-3-yl]pent-1-en-3-ol
CID 102125250
[(2R)-3-methyl-5-oxo-2H-furan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 11300294
(2S)-3-(hydroxymethyl)-2-prop-2-enyl-2H-furan-5-one
CID 122366712
(2R)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methyl-2H-furan-5-one
CID 130891296
2-methyl-1-[4-methyl-5-(3-methylbut-2-enyl)-2,5-dihydrofuran-2-yl]but-3-en-2-ol
CID 162966626
(3Z,5R)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-[(4S)-4-hydroxy-4-methylhex-5-enylidene]oxolan-2-one
CID 162878046
(3E)-5-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3-(4-hydroxy-4-methylhex-5-enylidene)oxolan-2-one
CID 14633116
(2R,3S)-2-heptyl-3-hydroxy-4-methyl-2,3-dihydropyran-6-one
CID 163115213
2-(3-tert-butyl-5-oxo-2H-furan-2-yl)acetic acid
CID 11148303

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one?
The IUPAC name of 2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one (CID 101413883) is 2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one.
What is the SMILES notation for 2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one?
The canonical SMILES for 2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one is C=CC(C)(O)CCC1OC(=O)C=C1C.
What is the InChIKey of 2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one?
The InChIKey is QQUVUDPCFCXEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-11(3,13)6-5-9-8(2)7-10(12)14-9/h4,7,9,13H,1,5-6H2,2-3H3.
What are the key properties of 2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one?
2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one has a molecular weight of 196.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylpent-4-enyl)-3-methyl-2H-furan-5-one is sourced from PubChem (CID 101413883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).