4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one

C26H34O5 — CID 54459548

IUPAC4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one
SMILESCCC=CCCOc1ccc2c(OCC=C(C)CCC=C(C)C)c(OC)c(=O)oc2c1
InChIInChI=1S/C26H34O5/c1-6-7-8-9-16-29-21-13-14-22-23(18-21)31-26(27)25(28-5)24(22)30-17-15-20(4)12-10-11-19(2)3/h7-8,11,13-15,18H,6,9-10,12,16-17H2,1-5H3
InChIKeyXAQQVNNTOCMSCC-UHFFFAOYSA-N
MW426.55 g/mol
LogP6.61
Rot. Bonds12

About 4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one

4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one (PubChem CID 54459548) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one.

Molecular Properties

Compound Name4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one
PubChem CID54459548
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one
SMILESCCC=CCCOc1ccc2c(OCC=C(C)CCC=C(C)C)c(OC)c(=O)oc2c1
InChIInChI=1S/C26H34O5/c1-6-7-8-9-16-29-21-13-14-22-23(18-21)31-26(27)25(28-5)24(22)30-17-15-20(4)12-10-11-19(2)3/h7-8,11,13-15,18H,6,9-10,12,16-17H2,1-5H3
InChIKeyXAQQVNNTOCMSCC-UHFFFAOYSA-N
XLogP6.61
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 56.61
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

3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one
CID 19929733
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one
CID 19929746
3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one
CID 54738951
[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929210
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
CID 19929896
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929412
7-(3,7-dimethylocta-2,6-dienoxy)-3,4-di(propan-2-yloxy)chromen-2-one
CID 54370858
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
CID 54690482
(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
CID 54030802
[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
[4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate
CID 54443378

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one?
The IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one (CID 54459548) is 4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one.
What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one?
The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one is CCC=CCCOc1ccc2c(OCC=C(C)CCC=C(C)C)c(OC)c(=O)oc2c1.
What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one?
The InChIKey is XAQQVNNTOCMSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-6-7-8-9-16-29-21-13-14-22-23(18-21)31-26(27)25(28-5)24(22)30-17-15-20(4)12-10-11-19(2)3/h7-8,11,13-15,18H,6,9-10,12,16-17H2,1-5H3.
What are the key properties of 4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one?
4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one has a molecular weight of 426.55 g/mol, XLogP of 6.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one is sourced from PubChem (CID 54459548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).