3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one

C20H24O2 — CID 134912179

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one
SMILESCC(C)=CCC/C(C)=C/Cc1cc2ccc(C)cc2oc1=O
InChIInChI=1S/C20H24O2/c1-14(2)6-5-7-15(3)8-11-18-13-17-10-9-16(4)12-19(17)22-20(18)21/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-8+
InChIKeyBLNRFHWWSYUWJK-OVCLIPMQSA-N
MW296.41 g/mol
LogP5.34
Rot. Bonds5

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one (PubChem CID 134912179) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one
PubChem CID134912179
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one
SMILESCC(C)=CCC/C(C)=C/Cc1cc2ccc(C)cc2oc1=O
InChIInChI=1S/C20H24O2/c1-14(2)6-5-7-15(3)8-11-18-13-17-10-9-16(4)12-19(17)22-20(18)21/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-8+
InChIKeyBLNRFHWWSYUWJK-OVCLIPMQSA-N
XLogP5.34
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-3-(3-methylbut-2-enyl)chromen-2-one
CID 134990013
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one
CID 122362393
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-methyl-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol
CID 163473070
7-methyl-6-(3-methylbut-2-enyl)chromen-2-one
CID 134989730
(7-methyl-2-oxochromen-3-yl)methyl hypoiodite
CID 155721397
6-bromo-7-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 102156895
1-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 101222163
4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
CID 5316525
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 53484007
6-methyl-3-prop-2-enylchromen-2-one
CID 101488026
2-(3,7-dimethylocta-2,6-dienyl)-5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol
CID 162924996

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one (CID 134912179) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one is CC(C)=CCC/C(C)=C/Cc1cc2ccc(C)cc2oc1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one?
The InChIKey is BLNRFHWWSYUWJK-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H24O2/c1-14(2)6-5-7-15(3)8-11-18-13-17-10-9-16(4)12-19(17)22-20(18)21/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-8+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one has a molecular weight of 296.41 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methylchromen-2-one is sourced from PubChem (CID 134912179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).