3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one

C25H34O5 — CID 54312103

IUPAC3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one
SMILESCCC=CCCOc1c(OCCC=CCC)c2ccc(OC(C)(C)C)cc2oc1=O
InChIInChI=1S/C25H34O5/c1-6-8-10-12-16-27-22-20-15-14-19(30-25(3,4)5)18-21(20)29-24(26)23(22)28-17-13-11-9-7-2/h8-11,14-15,18H,6-7,12-13,16-17H2,1-5H3
InChIKeySLPOURFWEOBHBL-UHFFFAOYSA-N
MW414.54 g/mol
LogP6.44
Rot. Bonds11

About 3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one

3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one (PubChem CID 54312103) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is 3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one.

Molecular Properties

Compound Name3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one
PubChem CID54312103
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one
SMILESCCC=CCCOc1c(OCCC=CCC)c2ccc(OC(C)(C)C)cc2oc1=O
InChIInChI=1S/C25H34O5/c1-6-8-10-12-16-27-22-20-15-14-19(30-25(3,4)5)18-21(20)29-24(26)23(22)28-17-13-11-9-7-2/h8-11,14-15,18H,6-7,12-13,16-17H2,1-5H3
InChIKeySLPOURFWEOBHBL-UHFFFAOYSA-N
XLogP6.44
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 56.44
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

3-hex-3-enoxy-7-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one
CID 54406948
[4-[(E)-hex-3-enoxy]-7-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] acetate
CID 19928833
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
3-hex-3-enoxy-4,7-di(propan-2-yloxy)chromen-2-one
CID 54183997
[3,7-bis(hex-3-enoxy)-2-oxochromen-4-yl] acetate
CID 54140850
(3-hex-3-enoxy-4-methoxy-2-oxochromen-7-yl) acetate
CID 54156543
[3-decoxy-4-[(E)-hex-3-enoxy]-2-oxochromen-7-yl] acetate
CID 19929216
[4-[(E)-hex-3-enoxy]-2-oxo-7-propan-2-yloxychromen-3-yl] acetate
CID 19929467
(3-acetyloxy-7-hex-3-enoxy-2-oxochromen-4-yl) acetate
CID 54030802
3-hex-3-enoxy-7-hydroxy-4-methoxychromen-2-one
CID 54535830
4-decoxy-3-[(E)-hex-3-enoxy]-7-hydroxychromen-2-one
CID 19929287

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one?
The IUPAC name of 3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one (CID 54312103) is 3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one.
What is the SMILES notation for 3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one?
The canonical SMILES for 3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one is CCC=CCCOc1c(OCCC=CCC)c2ccc(OC(C)(C)C)cc2oc1=O.
What is the InChIKey of 3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one?
The InChIKey is SLPOURFWEOBHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5/c1-6-8-10-12-16-27-22-20-15-14-19(30-25(3,4)5)18-21(20)29-24(26)23(22)28-17-13-11-9-7-2/h8-11,14-15,18H,6-7,12-13,16-17H2,1-5H3.
What are the key properties of 3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one?
3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one has a molecular weight of 414.54 g/mol, XLogP of 6.44, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(hex-3-enoxy)-7-[(2-methylpropan-2-yl)oxy]chromen-2-one is sourced from PubChem (CID 54312103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).