4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one

C18H22O3 — CID 5324641

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)ccc2c1CC(=O)O2
InChIInChI=1S/C18H22O3/c1-12(2)5-4-6-13(3)7-8-14-15-11-18(20)21-17(15)10-9-16(14)19/h5,7,9-10,19H,4,6,8,11H2,1-3H3/b13-7+
InChIKeyMYBGKXOIMVEVRQ-NTUHNPAUSA-N
MW286.37 g/mol
LogP4.09
Rot. Bonds5

About 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one (PubChem CID 5324641) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one
PubChem CID5324641
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one
SMILESCC(C)=CCC/C(C)=C/Cc1c(O)ccc2c1CC(=O)O2
InChIInChI=1S/C18H22O3/c1-12(2)5-4-6-13(3)7-8-14-15-11-18(20)21-17(15)10-9-16(14)19/h5,7,9-10,19H,4,6,8,11H2,1-3H3/b13-7+
InChIKeyMYBGKXOIMVEVRQ-NTUHNPAUSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethoxyphenylacetic acid
CID 74469
Ethofumesate-2-keto
CID 590774
3,4-Dihydro-6-hydroxycoumarin
CID 64809
Benzenepropanoic acid, 2,5-dimethoxy-
CID 66343
5-Hydroxybenzofuran-2-one
CID 75898
Rhuscholide A
CID 16655065
2-[(Z)-heptadec-12-enyl]-1-benzofuran-5-ol
CID 156016589
2-[5-(4-Hydroxy-3-propan-2-ylphenoxy)-4,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]acetic acid
CID 22228623
2-(2,3-Dihydro-1-benzofuran-3-yl)acetic acid
CID 11019409
Benzo(1,2-b:4,5-b')difuran-2,6(3H,7H)-dione
CID 18346914
6-hydroxy-4,4-dimethyl-3,4-dihydro-2H-1-benzopyran-2-one
CID 605996
3-Tert-butyl-4-hydroxyphenyl 2-ethylhexanoate
CID 4409907

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one (CID 5324641) is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one is CC(C)=CCC/C(C)=C/Cc1c(O)ccc2c1CC(=O)O2.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one?
The InChIKey is MYBGKXOIMVEVRQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H22O3/c1-12(2)5-4-6-13(3)7-8-14-15-11-18(20)21-17(15)10-9-16(14)19/h5,7,9-10,19H,4,6,8,11H2,1-3H3/b13-7+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one?
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one has a molecular weight of 286.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3H-1-benzofuran-2-one is sourced from PubChem (CID 5324641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).