(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate

C27H38O6 — CID 54365288

IUPAC(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate
SMILESCCC=CCCOc1c(OCCCCCCCCCC)c2c(OC(C)=O)cccc2oc1=O
InChIInChI=1S/C27H38O6/c1-4-6-8-10-11-12-13-15-19-30-25-24-22(32-21(3)28)17-16-18-23(24)33-27(29)26(25)31-20-14-9-7-5-2/h7,9,16-18H,4-6,8,10-15,19-20H2,1-3H3
InChIKeyUPIUUSNMSJSCAB-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.97
Rot. Bonds16

About (4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate

(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate (PubChem CID 54365288) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is (4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate.

Molecular Properties

Compound Name(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate
PubChem CID54365288
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate
SMILESCCC=CCCOc1c(OCCCCCCCCCC)c2c(OC(C)=O)cccc2oc1=O
InChIInChI=1S/C27H38O6/c1-4-6-8-10-11-12-13-15-19-30-25-24-22(32-21(3)28)17-16-18-23(24)33-27(29)26(25)31-20-14-9-7-5-2/h7,9,16-18H,4-6,8,10-15,19-20H2,1-3H3
InChIKeyUPIUUSNMSJSCAB-UHFFFAOYSA-N
XLogP6.97
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.97
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate 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-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19928955
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one
CID 54306309
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
CID 19929668
[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
CID 54404191
[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929216
[7-decoxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] acetate
CID 19928989
[4-decoxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] acetate
CID 19930003
[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
CID 19929711
3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one
CID 19929249
4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one
CID 19929287
[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate
CID 54569514

Frequently Asked Questions

What is the IUPAC name of (4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate?
The IUPAC name of (4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate (CID 54365288) is (4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate.
What is the SMILES notation for (4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate?
The canonical SMILES for (4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate is CCC=CCCOc1c(OCCCCCCCCCC)c2c(OC(C)=O)cccc2oc1=O.
What is the InChIKey of (4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate?
The InChIKey is UPIUUSNMSJSCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6/c1-4-6-8-10-11-12-13-15-19-30-25-24-22(32-21(3)28)17-16-18-23(24)33-27(29)26(25)31-20-14-9-7-5-2/h7,9,16-18H,4-6,8,10-15,19-20H2,1-3H3.
What are the key properties of (4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate?
(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate has a molecular weight of 458.60 g/mol, XLogP of 6.97, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate is sourced from PubChem (CID 54365288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).