[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate

C32H40O6 — CID 19928955

IUPAC[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
SMILESCC/C=C/CCOc1cccc2oc(=O)c(OCCCCCCCCCC)c(OC(=O)c3ccccc3)c12
InChIInChI=1S/C32H40O6/c1-3-5-7-9-10-11-12-17-24-36-30-29(38-31(33)25-19-14-13-15-20-25)28-26(35-23-16-8-6-4-2)21-18-22-27(28)37-32(30)34/h6,8,13-15,18-22H,3-5,7,9-12,16-17,23-24H2,1-2H3/b8-6+
InChIKeyPZVFLEULMPUGMR-SOFGYWHQSA-N
MW520.67 g/mol
LogP8.27
Rot. Bonds17

About [3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate

[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate (PubChem CID 19928955) has the molecular formula C32H40O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is [3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate.

Molecular Properties

Compound Name[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
PubChem CID19928955
Molecular FormulaC32H40O6
Molecular Weight520.67 g/mol
Exact Mass520.28
IUPAC Name[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
SMILESCC/C=C/CCOc1cccc2oc(=O)c(OCCCCCCCCCC)c(OC(=O)c3ccccc3)c12
InChIInChI=1S/C32H40O6/c1-3-5-7-9-10-11-12-17-24-36-30-29(38-31(33)25-19-14-13-15-20-25)28-26(35-23-16-8-6-4-2)21-18-22-27(28)37-32(30)34/h6,8,13-15,18-22H,3-5,7,9-12,16-17,23-24H2,1-2H3/b8-6+
InChIKeyPZVFLEULMPUGMR-SOFGYWHQSA-N
XLogP8.27
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 58.27
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'}

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Related Compounds

(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate
CID 54365288
4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one
CID 54306309
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19929730
[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate
CID 19929257
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
CID 19929668
3-decoxy-4-[(E)-hex-3-enoxy]-8-methoxychromen-2-one
CID 19929249
(3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate
CID 19928846
4,5-didecoxy-3-hydroxychromen-2-one
CID 19929140
[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929216
4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one
CID 19929287
[4-acetyloxy-7-[(E)-hex-3-enoxy]-2-oxochromen-3-yl] benzoate
CID 19929300

Frequently Asked Questions

What is the IUPAC name of [3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate?
The IUPAC name of [3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate (CID 19928955) is [3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate.
What is the SMILES notation for [3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate?
The canonical SMILES for [3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate is CC/C=C/CCOc1cccc2oc(=O)c(OCCCCCCCCCC)c(OC(=O)c3ccccc3)c12.
What is the InChIKey of [3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate?
The InChIKey is PZVFLEULMPUGMR-SOFGYWHQSA-N. The full InChI is InChI=1S/C32H40O6/c1-3-5-7-9-10-11-12-17-24-36-30-29(38-31(33)25-19-14-13-15-20-25)28-26(35-23-16-8-6-4-2)21-18-22-27(28)37-32(30)34/h6,8,13-15,18-22H,3-5,7,9-12,16-17,23-24H2,1-2H3/b8-6+.
What are the key properties of [3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate?
[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate has a molecular weight of 520.67 g/mol, XLogP of 8.27, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate is sourced from PubChem (CID 19928955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).