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

C25H32O5 — CID 54738951

IUPAC3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one
SMILESCCC=CCCOc1ccc2c(O)c(OCC=C(C)CCC=C(C)C)c(=O)oc2c1
InChIInChI=1S/C25H32O5/c1-5-6-7-8-15-28-20-12-13-21-22(17-20)30-25(27)24(23(21)26)29-16-14-19(4)11-9-10-18(2)3/h6-7,10,12-14,17,26H,5,8-9,11,15-16H2,1-4H3
InChIKeyABMPGZYGGWVKGU-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.31
Rot. Bonds11

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

3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one (PubChem CID 54738951) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one
PubChem CID54738951
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one
SMILESCCC=CCCOc1ccc2c(O)c(OCC=C(C)CCC=C(C)C)c(=O)oc2c1
InChIInChI=1S/C25H32O5/c1-5-6-7-8-15-28-20-12-13-21-22(17-20)30-25(27)24(23(21)26)29-16-14-19(4)11-9-10-18(2)3/h6-7,10,12-14,17,26H,5,8-9,11,15-16H2,1-4H3
InChIKeyABMPGZYGGWVKGU-UHFFFAOYSA-N
XLogP6.31
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.31
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

4-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-3-methoxychromen-2-one
CID 54459548
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
CID 54690482
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[(E)-hex-3-enoxy]-3-propan-2-yloxychromen-2-one
CID 19929746
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]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929210
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-6-(3-hydroxypropoxy)chromen-2-one
CID 91458466
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929412
7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one
CID 54690514
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxychromen-2-one
CID 19929896
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one?
The IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one (CID 54738951) is 3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one.
What is the SMILES notation for 3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one?
The canonical SMILES for 3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one is CCC=CCCOc1ccc2c(O)c(OCC=C(C)CCC=C(C)C)c(=O)oc2c1.
What is the InChIKey of 3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one?
The InChIKey is ABMPGZYGGWVKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-5-6-7-8-15-28-20-12-13-21-22(17-20)30-25(27)24(23(21)26)29-16-14-19(4)11-9-10-18(2)3/h6-7,10,12-14,17,26H,5,8-9,11,15-16H2,1-4H3.
What are the key properties of 3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one?
3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one has a molecular weight of 412.53 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one is sourced from PubChem (CID 54738951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).