4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one

C31H46O5 — CID 19929786

IUPAC4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one
SMILESCC/C=C/CCOc1ccc2c(OCCCCCCCCCC)c(OCC/C=C/CC)c(=O)oc2c1
InChIInChI=1S/C31H46O5/c1-4-7-10-13-14-15-16-19-23-34-29-27-21-20-26(33-22-17-11-8-5-2)25-28(27)36-31(32)30(29)35-24-18-12-9-6-3/h8-9,11-12,20-21,25H,4-7,10,13-19,22-24H2,1-3H3/b11-8+,12-9+
InChIKeyROJRAFCVMUMVOU-HZOWPXDZSA-N
MW498.70 g/mol
LogP8.78
Rot. Bonds20

About 4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one

4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one (PubChem CID 19929786) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is 4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one.

Molecular Properties

Compound Name4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one
PubChem CID19929786
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one
SMILESCC/C=C/CCOc1ccc2c(OCCCCCCCCCC)c(OCC/C=C/CC)c(=O)oc2c1
InChIInChI=1S/C31H46O5/c1-4-7-10-13-14-15-16-19-23-34-29-27-21-20-26(33-22-17-11-8-5-2)25-28(27)36-31(32)30(29)35-24-18-12-9-6-3/h8-9,11-12,20-21,25H,4-7,10,13-19,22-24H2,1-3H3/b11-8+,12-9+
InChIKeyROJRAFCVMUMVOU-HZOWPXDZSA-N
XLogP8.78
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 58.78
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'}

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Related Compounds

4,7-didecoxy-3-hex-3-enoxychromen-2-one
CID 54524613
[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
[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
[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54312103
3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one
CID 54183997
(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
CID 54030802
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
CID 54156543
7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one
CID 54690514

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one?
The IUPAC name of 4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one (CID 19929786) is 4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one.
What is the SMILES notation for 4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one?
The canonical SMILES for 4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one is CC/C=C/CCOc1ccc2c(OCCCCCCCCCC)c(OCC/C=C/CC)c(=O)oc2c1.
What is the InChIKey of 4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one?
The InChIKey is ROJRAFCVMUMVOU-HZOWPXDZSA-N. The full InChI is InChI=1S/C31H46O5/c1-4-7-10-13-14-15-16-19-23-34-29-27-21-20-26(33-22-17-11-8-5-2)25-28(27)36-31(32)30(29)35-24-18-12-9-6-3/h8-9,11-12,20-21,25H,4-7,10,13-19,22-24H2,1-3H3/b11-8+,12-9+.
What are the key properties of 4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one?
4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one has a molecular weight of 498.70 g/mol, XLogP of 8.78, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one is sourced from PubChem (CID 19929786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).