3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one

C13H18O3 — CID 15719532

IUPAC3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one
SMILESC/C=C/C=C/CC1=C(CC(C)O)C(=O)OC1
InChIInChI=1S/C13H18O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6,10,14H,7-9H2,1-2H3/b4-3+,6-5+
InChIKeyKELRJXQJITUJOU-VNKDHWASSA-N
MW222.28 g/mol
LogP2.13
Rot. Bonds5

About 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one

3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one (PubChem CID 15719532) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one
PubChem CID15719532
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one
SMILESC/C=C/C=C/CC1=C(CC(C)O)C(=O)OC1
InChIInChI=1S/C13H18O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6,10,14H,7-9H2,1-2H3/b4-3+,6-5+
InChIKeyKELRJXQJITUJOU-VNKDHWASSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.13
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

Appenolide B
CID 6436280
Appenolide C
CID 6444274
T39Butenolide
CID 76322782
Npc161706
CID 11241196
Aspergilactone A
CID 146682548
Bombardolide D
CID 10375070
Tricladolide C
CID 11564943
Aspergilactone B
CID 146682549
Berkedienoic acid
CID 57379198
3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-uran-5-one
CID 101558908
(3Z,6R,10E,13R)-11-(hydroxymethyl)-6,13-dimethyl-1,7-dioxacyclotrideca-3,10-diene-2,8-dione
CID 101670024
Berkedienolactone
CID 57379199

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one?
The IUPAC name of 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one (CID 15719532) is 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one.
What is the SMILES notation for 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one?
The canonical SMILES for 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one is C/C=C/C=C/CC1=C(CC(C)O)C(=O)OC1.
What is the InChIKey of 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one?
The InChIKey is KELRJXQJITUJOU-VNKDHWASSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6,10,14H,7-9H2,1-2H3/b4-3+,6-5+.
What are the key properties of 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one?
3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one has a molecular weight of 222.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-hydroxypropyl)-2H-furan-5-one is sourced from PubChem (CID 15719532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).