7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one

C29H42O5 — CID 54690482

IUPAC7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
SMILESCCCCCCCCCCOc1ccc2c(O)c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2c1
InChIInChI=1S/C29H42O5/c1-5-6-7-8-9-10-11-12-19-32-24-16-17-25-26(21-24)34-29(31)28(27(25)30)33-20-18-23(4)15-13-14-22(2)3/h14,16-18,21,30H,5-13,15,19-20H2,1-4H3/b23-18+
InChIKeySFMOLPYMMVIWHL-PTGBLXJZSA-N
MW470.65 g/mol
LogP8.09
Rot. Bonds16

About 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one

7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one (PubChem CID 54690482) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
PubChem CID54690482
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
SMILESCCCCCCCCCCOc1ccc2c(O)c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2c1
InChIInChI=1S/C29H42O5/c1-5-6-7-8-9-10-11-12-19-32-24-16-17-25-26(21-24)34-29(31)28(27(25)30)33-20-18-23(4)15-13-14-22(2)3/h14,16-18,21,30H,5-13,15,19-20H2,1-4H3/b23-18+
InChIKeySFMOLPYMMVIWHL-PTGBLXJZSA-N
XLogP8.09
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 58.09
H-Bond Donors ≤ 51
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

7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
CID 19929896
3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one
CID 54738951
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one
CID 91458466
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-propan-2-yloxychromen-2-one
CID 54690511
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 57230831
4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one
CID 54459548
[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
CID 54151159
3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
CID 54694186
4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290

Frequently Asked Questions

What is the IUPAC name of 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one?
The IUPAC name of 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one (CID 54690482) is 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one.
What is the SMILES notation for 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one?
The canonical SMILES for 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one is CCCCCCCCCCOc1ccc2c(O)c(OC/C=C(\C)CCC=C(C)C)c(=O)oc2c1.
What is the InChIKey of 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one?
The InChIKey is SFMOLPYMMVIWHL-PTGBLXJZSA-N. The full InChI is InChI=1S/C29H42O5/c1-5-6-7-8-9-10-11-12-19-32-24-16-17-25-26(21-24)34-29(31)28(27(25)30)33-20-18-23(4)15-13-14-22(2)3/h14,16-18,21,30H,5-13,15,19-20H2,1-4H3/b23-18+.
What are the key properties of 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one?
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one has a molecular weight of 470.65 g/mol, XLogP of 8.09, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one is sourced from PubChem (CID 54690482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).