3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one

C25H32O5 — CID 54236777

IUPAC3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one
SMILESCCC=CCCOc1c(OCC=C(C)CCC=C(C)C)c(=O)oc2c(O)cccc12
InChIInChI=1S/C25H32O5/c1-5-6-7-8-16-28-23-20-13-10-14-21(26)22(20)30-25(27)24(23)29-17-15-19(4)12-9-11-18(2)3/h6-7,10-11,13-15,26H,5,8-9,12,16-17H2,1-4H3
InChIKeyQNCYHISQTJCLRV-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.31
Rot. Bonds11

About 3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one

3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one (PubChem CID 54236777) 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)-4-hex-3-enoxy-8-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one
PubChem CID54236777
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one
SMILESCCC=CCCOc1c(OCC=C(C)CCC=C(C)C)c(=O)oc2c(O)cccc12
InChIInChI=1S/C25H32O5/c1-5-6-7-8-16-28-23-20-13-10-14-21(26)22(20)30-25(27)24(23)29-17-15-19(4)12-9-11-18(2)3/h6-7,10-11,13-15,26H,5,8-9,12,16-17H2,1-4H3
InChIKeyQNCYHISQTJCLRV-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)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one
CID 54489043
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
[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate
CID 54188126
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-hydroxy-4-propan-2-yloxychromen-2-one
CID 19929558
[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
CID 54404191
3-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one
CID 54540285
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-7-methoxychromen-2-one
CID 19929733
8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54047485
[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929210
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
CID 19929668
3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one
CID 54738951

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one?
The IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one (CID 54236777) is 3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one.
What is the SMILES notation for 3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one?
The canonical SMILES for 3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one is CCC=CCCOc1c(OCC=C(C)CCC=C(C)C)c(=O)oc2c(O)cccc12.
What is the InChIKey of 3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one?
The InChIKey is QNCYHISQTJCLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-5-6-7-8-16-28-23-20-13-10-14-21(26)22(20)30-25(27)24(23)29-17-15-19(4)12-9-11-18(2)3/h6-7,10-11,13-15,26H,5,8-9,12,16-17H2,1-4H3.
What are the key properties of 3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one?
3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-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)-4-hex-3-enoxy-8-hydroxychromen-2-one is sourced from PubChem (CID 54236777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).