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

C39H58O5 — CID 54265767

IUPAC4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
SMILESCCCCCCCCCCOc1c(OCC=C(C)CCC=C(C)C)c(=O)oc2cccc(OCC=C(C)CCC=C(C)C)c12
InChIInChI=1S/C39H58O5/c1-8-9-10-11-12-13-14-15-27-42-37-36-34(41-28-25-32(6)21-16-19-30(2)3)23-18-24-35(36)44-39(40)38(37)43-29-26-33(7)22-17-20-31(4)5/h18-20,23-26H,8-17,21-22,27-29H2,1-7H3
InChIKeyRGQJOYBVKDZUFL-UHFFFAOYSA-N
MW606.89 g/mol
LogP11.46
Rot. Bonds22

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

4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one (PubChem CID 54265767) has the molecular formula C39H58O5 and a molecular weight of 606.89 g/mol. Its IUPAC name is 4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one.

Molecular Properties

Compound Name4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
PubChem CID54265767
Molecular FormulaC39H58O5
Molecular Weight606.89 g/mol
Exact Mass606.43
IUPAC Name4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
SMILESCCCCCCCCCCOc1c(OCC=C(C)CCC=C(C)C)c(=O)oc2cccc(OCC=C(C)CCC=C(C)C)c12
InChIInChI=1S/C39H58O5/c1-8-9-10-11-12-13-14-15-27-42-37-36-34(41-28-25-32(6)21-16-19-30(2)3)23-18-24-35(36)44-39(40)38(37)43-29-26-33(7)22-17-20-31(4)5/h18-20,23-26H,8-17,21-22,27-29H2,1-7H3
InChIKeyRGQJOYBVKDZUFL-UHFFFAOYSA-N
XLogP11.46
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.89
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 19929976
[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
CID 19929711
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
CID 19929668
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
CID 22854217
8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54047485
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate
CID 54034628
[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
CID 54404191
4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one
CID 19928856
8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one
CID 54261922
[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
CID 19929364
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
CID 19929896

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one?
The IUPAC name of 4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one (CID 54265767) is 4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one.
What is the SMILES notation for 4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one?
The canonical SMILES for 4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one is CCCCCCCCCCOc1c(OCC=C(C)CCC=C(C)C)c(=O)oc2cccc(OCC=C(C)CCC=C(C)C)c12.
What is the InChIKey of 4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one?
The InChIKey is RGQJOYBVKDZUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O5/c1-8-9-10-11-12-13-14-15-27-42-37-36-34(41-28-25-32(6)21-16-19-30(2)3)23-18-24-35(36)44-39(40)38(37)43-29-26-33(7)22-17-20-31(4)5/h18-20,23-26H,8-17,21-22,27-29H2,1-7H3.
What are the key properties of 4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one?
4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one has a molecular weight of 606.89 g/mol, XLogP of 11.46, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one is sourced from PubChem (CID 54265767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).