[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate

C32H36O6 — CID 54188126

IUPAC[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate
SMILESCCC=CCCOc1c(OC(=O)c2ccccc2)c2cccc(OCC=C(C)CCC=C(C)C)c2oc1=O
InChIInChI=1S/C32H36O6/c1-5-6-7-11-21-36-30-29(38-31(33)25-16-9-8-10-17-25)26-18-13-19-27(28(26)37-32(30)34)35-22-20-24(4)15-12-14-23(2)3/h6-10,13-14,16-20H,5,11-12,15,21-22H2,1-4H3
InChIKeyPGOKBOFATBHQEO-UHFFFAOYSA-N
MW516.63 g/mol
LogP7.82
Rot. Bonds13

About [8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate

[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate (PubChem CID 54188126) has the molecular formula C32H36O6 and a molecular weight of 516.63 g/mol. Its IUPAC name is [8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate.

Molecular Properties

Compound Name[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate
PubChem CID54188126
Molecular FormulaC32H36O6
Molecular Weight516.63 g/mol
Exact Mass516.25
IUPAC Name[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate
SMILESCCC=CCCOc1c(OC(=O)c2ccccc2)c2cccc(OCC=C(C)CCC=C(C)C)c2oc1=O
InChIInChI=1S/C32H36O6/c1-5-6-7-11-21-36-30-29(38-31(33)25-16-9-8-10-17-25)26-18-13-19-27(28(26)37-32(30)34)35-22-20-24(4)15-12-14-23(2)3/h6-10,13-14,16-20H,5,11-12,15,21-22H2,1-4H3
InChIKeyPGOKBOFATBHQEO-UHFFFAOYSA-N
XLogP7.82
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
CID 19929364
[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19929730
4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one
CID 19928856
8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one
CID 54261922
3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one
CID 54236777
4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-8-propan-2-yloxychromen-2-one
CID 54489043
[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate
CID 19929257
[7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929412
[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
CID 54404191
[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate
CID 54569514
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
CID 19929668
8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54047485

Frequently Asked Questions

What is the IUPAC name of [8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate?
The IUPAC name of [8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate (CID 54188126) is [8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate.
What is the SMILES notation for [8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate?
The canonical SMILES for [8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate is CCC=CCCOc1c(OC(=O)c2ccccc2)c2cccc(OCC=C(C)CCC=C(C)C)c2oc1=O.
What is the InChIKey of [8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate?
The InChIKey is PGOKBOFATBHQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O6/c1-5-6-7-11-21-36-30-29(38-31(33)25-16-9-8-10-17-25)26-18-13-19-27(28(26)37-32(30)34)35-22-20-24(4)15-12-14-23(2)3/h6-10,13-14,16-20H,5,11-12,15,21-22H2,1-4H3.
What are the key properties of [8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate?
[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate has a molecular weight of 516.63 g/mol, XLogP of 7.82, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate is sourced from PubChem (CID 54188126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).