3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one

C29H38O5 — CID 54734730

IUPAC3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
SMILESCC(C)=CCCC(C)=CCOc1c(O)c2c(OCC=C(C)CCC=C(C)C)cccc2oc1=O
InChIInChI=1S/C29H38O5/c1-20(2)10-7-12-22(5)16-18-32-24-14-9-15-25-26(24)27(30)28(29(31)34-25)33-19-17-23(6)13-8-11-21(3)4/h9-11,14-17,30H,7-8,12-13,18-19H2,1-6H3
InChIKeyCTKFHDHJUYGIJC-UHFFFAOYSA-N
MW466.62 g/mol
LogP7.64
Rot. Bonds12

About 3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one

3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one (PubChem CID 54734730) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is 3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
PubChem CID54734730
Molecular FormulaC29H38O5
Molecular Weight466.62 g/mol
Exact Mass466.27
IUPAC Name3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
SMILESCC(C)=CCCC(C)=CCOc1c(O)c2c(OCC=C(C)CCC=C(C)C)cccc2oc1=O
InChIInChI=1S/C29H38O5/c1-20(2)10-7-12-22(5)16-18-32-24-14-9-15-25-26(24)27(30)28(29(31)34-25)33-19-17-23(6)13-8-11-21(3)4/h9-11,14-17,30H,7-8,12-13,18-19H2,1-6H3
InChIKeyCTKFHDHJUYGIJC-UHFFFAOYSA-N
XLogP7.64
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-5-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54732108
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
CID 22854217
[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate
CID 54034628
4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
4-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-propan-2-yloxychromen-2-one
CID 54572271
[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
CID 19929711
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one
CID 54690547
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 90830522
4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 19929976
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
CID 19929668
[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
CID 54404191
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one
CID 53484007

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one?
The IUPAC name of 3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one (CID 54734730) is 3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one.
What is the SMILES notation for 3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one?
The canonical SMILES for 3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one is CC(C)=CCCC(C)=CCOc1c(O)c2c(OCC=C(C)CCC=C(C)C)cccc2oc1=O.
What is the InChIKey of 3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one?
The InChIKey is CTKFHDHJUYGIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O5/c1-20(2)10-7-12-22(5)16-18-32-24-14-9-15-25-26(24)27(30)28(29(31)34-25)33-19-17-23(6)13-8-11-21(3)4/h9-11,14-17,30H,7-8,12-13,18-19H2,1-6H3.
What are the key properties of 3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one?
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one has a molecular weight of 466.62 g/mol, XLogP of 7.64, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one is sourced from PubChem (CID 54734730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).