5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one

C12H16O3 — CID 134855522

IUPAC5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one
SMILESC=C/C(C)=C/CC(O)C1(C)C=CC(=O)O1
InChIInChI=1S/C12H16O3/c1-4-9(2)5-6-10(13)12(3)8-7-11(14)15-12/h4-5,7-8,10,13H,1,6H2,2-3H3/b9-5+
InChIKeyBMRUUHWSFKYGMN-WEVVVXLNSA-N
MW208.26 g/mol
LogP1.74
Rot. Bonds4

About 5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one

5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one (PubChem CID 134855522) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one.

Molecular Properties

Compound Name5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one
PubChem CID134855522
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one
SMILESC=C/C(C)=C/CC(O)C1(C)C=CC(=O)O1
InChIInChI=1S/C12H16O3/c1-4-9(2)5-6-10(13)12(3)8-7-11(14)15-12/h4-5,7-8,10,13H,1,6H2,2-3H3/b9-5+
InChIKeyBMRUUHWSFKYGMN-WEVVVXLNSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-hydroxy-5-[(1R,2E,4E,6R,8E,10E,12S)-1-hydroxy-6,8,12-trimethyltetradeca-2,4,8,10-tetraenyl]-5-methylfuran-2-one
CID 11111184
Nafuredin B
CID 139589863
Chaxalactin C
CID 54671553
(3E,6S,9E,11Z,15E)-6-(hydroxymethyl)-4,12-dimethyl-1,7-dioxacyclooctadeca-3,9,11,15-tetraene-8,14-dione
CID 71535163
Atacamycin A
CID 56834469
3-Hex-1-enyl-5-hydroxy-5-(hydroxymethyl)-4-methylfuran-2-one
CID 75291417
(3E,6R,9E,11Z,15E)-6-(hydroxymethyl)-4,12-dimethyl-1,7-dioxacyclooctadeca-3,9,11,15-tetraene-8,14-dione
CID 145960610
Citreodiol
CID 6442412
methyl (2E,4E,6S,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate
CID 44477651
Biverlactone C
CID 54590633
Atacamycin B
CID 56834470
22-But-1-enyl-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
CID 76166537

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one?
The IUPAC name of 5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one (CID 134855522) is 5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one.
What is the SMILES notation for 5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one?
The canonical SMILES for 5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one is C=C/C(C)=C/CC(O)C1(C)C=CC(=O)O1.
What is the InChIKey of 5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one?
The InChIKey is BMRUUHWSFKYGMN-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-9(2)5-6-10(13)12(3)8-7-11(14)15-12/h4-5,7-8,10,13H,1,6H2,2-3H3/b9-5+.
What are the key properties of 5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one?
5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-1-hydroxy-4-methylhexa-3,5-dienyl]-5-methylfuran-2-one is sourced from PubChem (CID 134855522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).