3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one

C26H38O5 — CID 19929249

IUPAC3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one
SMILESCC/C=C/CCOc1c(OCCCCCCCCCC)c(=O)oc2c(OC)cccc12
InChIInChI=1S/C26H38O5/c1-4-6-8-10-11-12-13-15-20-30-25-24(29-19-14-9-7-5-2)21-17-16-18-22(28-3)23(21)31-26(25)27/h7,9,16-18H,4-6,8,10-15,19-20H2,1-3H3/b9-7+
InChIKeyPWDXDTZVTWJHGC-VQHVLOKHSA-N
MW430.59 g/mol
LogP7.06
Rot. Bonds16

About 3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one

3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one (PubChem CID 19929249) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one
PubChem CID19929249
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one
SMILESCC/C=C/CCOc1c(OCCCCCCCCCC)c(=O)oc2c(OC)cccc12
InChIInChI=1S/C26H38O5/c1-4-6-8-10-11-12-13-15-20-30-25-24(29-19-14-9-7-5-2)21-17-16-18-22(28-3)23(21)31-26(25)27/h7,9,16-18H,4-6,8,10-15,19-20H2,1-3H3/b9-7+
InChIKeyPWDXDTZVTWJHGC-VQHVLOKHSA-N
XLogP7.06
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 57.06
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'}

Analyze 3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one 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

[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate
CID 19929257
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-hex-3-enoxy-8-hydroxy-4-methoxychromen-2-one
CID 54540285
[4,8-bis(hex-3-enoxy)-2-oxochromen-3-yl] acetate
CID 54569514
(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate
CID 54365288
[8-[(E)-hex-3-enoxy]-4-methoxy-2-oxochromen-3-yl] acetate
CID 19929032
[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19929730
[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19928955
4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one
CID 19929786
4,7-didecoxy-3-hex-3-enoxychromen-2-one
CID 54524613
4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one
CID 54306309

Frequently Asked Questions

What is the IUPAC name of 3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one?
The IUPAC name of 3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one (CID 19929249) is 3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one.
What is the SMILES notation for 3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one?
The canonical SMILES for 3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one is CC/C=C/CCOc1c(OCCCCCCCCCC)c(=O)oc2c(OC)cccc12.
What is the InChIKey of 3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one?
The InChIKey is PWDXDTZVTWJHGC-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H38O5/c1-4-6-8-10-11-12-13-15-20-30-25-24(29-19-14-9-7-5-2)21-17-16-18-22(28-3)23(21)31-26(25)27/h7,9,16-18H,4-6,8,10-15,19-20H2,1-3H3/b9-7+.
What are the key properties of 3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one?
3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one has a molecular weight of 430.59 g/mol, XLogP of 7.06, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one is sourced from PubChem (CID 19929249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).