3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one

C20H26O7 — CID 87968008

IUPAC3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one
SMILESCCCCOc1c(O)c2c(OCC(C)(C)C3COCO3)cccc2oc1=O
InChIInChI=1S/C20H26O7/c1-4-5-9-24-18-17(21)16-13(7-6-8-14(16)27-19(18)22)25-11-20(2,3)15-10-23-12-26-15/h6-8,15,21H,4-5,9-12H2,1-3H3
InChIKeyLHXWAPMRXCWCQH-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.46
Rot. Bonds8

About 3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one

3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one (PubChem CID 87968008) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one
PubChem CID87968008
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one
SMILESCCCCOc1c(O)c2c(OCC(C)(C)C3COCO3)cccc2oc1=O
InChIInChI=1S/C20H26O7/c1-4-5-9-24-18-17(21)16-13(7-6-8-14(16)27-19(18)22)25-11-20(2,3)15-10-23-12-26-15/h6-8,15,21H,4-5,9-12H2,1-3H3
InChIKeyLHXWAPMRXCWCQH-UHFFFAOYSA-N
XLogP3.46
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 54696663
2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
CID 54696789
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
CID 54696723
4,5-didecoxy-3-hydroxychromen-2-one
CID 19929140
4-hydroxy-5-(2-hydroxyethoxy)-3-pent-2-en-3-yloxychromen-2-one
CID 173205946
4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696925
2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
CID 54697059
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
3-hex-3-enoxy-4,5-dihydroxychromen-2-one
CID 54735998
2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid
CID 87968416
6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid
CID 174426552
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one?
The IUPAC name of 3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one (CID 87968008) is 3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one?
The canonical SMILES for 3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one is CCCCOc1c(O)c2c(OCC(C)(C)C3COCO3)cccc2oc1=O.
What is the InChIKey of 3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one?
The InChIKey is LHXWAPMRXCWCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O7/c1-4-5-9-24-18-17(21)16-13(7-6-8-14(16)27-19(18)22)25-11-20(2,3)15-10-23-12-26-15/h6-8,15,21H,4-5,9-12H2,1-3H3.
What are the key properties of 3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one?
3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one has a molecular weight of 378.42 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one is sourced from PubChem (CID 87968008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).