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

C39H58O5 — CID 54047485

IUPAC8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
SMILESCCCCCCCCCCOc1cccc2c(OCC=C(C)CCC=C(C)C)c(OCC=C(C)CCC=C(C)C)c(=O)oc12
InChIInChI=1S/C39H58O5/c1-8-9-10-11-12-13-14-15-27-41-35-24-18-23-34-36(35)44-39(40)38(43-29-26-33(7)22-17-20-31(4)5)37(34)42-28-25-32(6)21-16-19-30(2)3/h18-20,23-26H,8-17,21-22,27-29H2,1-7H3
InChIKeyLQOSCOFEFKJOQD-UHFFFAOYSA-N
MW606.89 g/mol
LogP11.46
Rot. Bonds22

About 8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one

8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one (PubChem CID 54047485) has the molecular formula C39H58O5 and a molecular weight of 606.89 g/mol. Its IUPAC name is 8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one.

Molecular Properties

Compound Name8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
PubChem CID54047485
Molecular FormulaC39H58O5
Molecular Weight606.89 g/mol
Exact Mass606.43
IUPAC Name8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
SMILESCCCCCCCCCCOc1cccc2c(OCC=C(C)CCC=C(C)C)c(OCC=C(C)CCC=C(C)C)c(=O)oc12
InChIInChI=1S/C39H58O5/c1-8-9-10-11-12-13-14-15-27-41-35-24-18-23-34-36(35)44-39(40)38(43-29-26-33(7)22-17-20-31(4)5)37(34)42-28-25-32(6)21-16-19-30(2)3/h18-20,23-26H,8-17,21-22,27-29H2,1-7H3
InChIKeyLQOSCOFEFKJOQD-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

8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one
CID 54261922
4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one
CID 19928856
[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
CID 19929364
4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
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
4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one
CID 54489043
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one
CID 19929973
3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one
CID 54236777
[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
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one
CID 19929290

Frequently Asked Questions

What is the IUPAC name of 8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one?
The IUPAC name of 8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one (CID 54047485) is 8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one.
What is the SMILES notation for 8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one?
The canonical SMILES for 8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one is CCCCCCCCCCOc1cccc2c(OCC=C(C)CCC=C(C)C)c(OCC=C(C)CCC=C(C)C)c(=O)oc12.
What is the InChIKey of 8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one?
The InChIKey is LQOSCOFEFKJOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58O5/c1-8-9-10-11-12-13-14-15-27-41-35-24-18-23-34-36(35)44-39(40)38(43-29-26-33(7)22-17-20-31(4)5)37(34)42-28-25-32(6)21-16-19-30(2)3/h18-20,23-26H,8-17,21-22,27-29H2,1-7H3.
What are the key properties of 8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one?
8-decoxy-3,4-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 8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one is sourced from PubChem (CID 54047485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).