(3,5-didecoxy-2-oxochromen-4-yl) acetate

C31H48O6 — CID 19929452

IUPAC(3,5-didecoxy-2-oxochromen-4-yl) acetate
SMILESCCCCCCCCCCOc1c(OC(C)=O)c2c(OCCCCCCCCCC)cccc2oc1=O
InChIInChI=1S/C31H48O6/c1-4-6-8-10-12-14-16-18-23-34-26-21-20-22-27-28(26)29(36-25(3)32)30(31(33)37-27)35-24-19-17-15-13-11-9-7-5-2/h20-22H,4-19,23-24H2,1-3H3
InChIKeyUWKGCSAWSMSUON-UHFFFAOYSA-N
MW516.72 g/mol
LogP8.76
Rot. Bonds21

About (3,5-didecoxy-2-oxochromen-4-yl) acetate

(3,5-didecoxy-2-oxochromen-4-yl) acetate (PubChem CID 19929452) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is (3,5-didecoxy-2-oxochromen-4-yl) acetate.

Molecular Properties

Compound Name(3,5-didecoxy-2-oxochromen-4-yl) acetate
PubChem CID19929452
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Name(3,5-didecoxy-2-oxochromen-4-yl) acetate
SMILESCCCCCCCCCCOc1c(OC(C)=O)c2c(OCCCCCCCCCC)cccc2oc1=O
InChIInChI=1S/C31H48O6/c1-4-6-8-10-12-14-16-18-23-34-26-21-20-22-27-28(26)29(36-25(3)32)30(31(33)37-27)35-24-19-17-15-13-11-9-7-5-2/h20-22H,4-19,23-24H2,1-3H3
InChIKeyUWKGCSAWSMSUON-UHFFFAOYSA-N
XLogP8.76
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 58.76
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'}

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Related Compounds

(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate
CID 54365288
4,5-didecoxy-3-hydroxychromen-2-one
CID 19929140
(10-acetyloxy-1,5-didecoxyanthracen-9-yl) acetate
CID 101463699
(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate
CID 101463698
[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
CID 19929711
[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19928955
4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
CID 54696789
4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 19929976
3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 54696663
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
CID 19929668
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
CID 54696723

Frequently Asked Questions

What is the IUPAC name of (3,5-didecoxy-2-oxochromen-4-yl) acetate?
The IUPAC name of (3,5-didecoxy-2-oxochromen-4-yl) acetate (CID 19929452) is (3,5-didecoxy-2-oxochromen-4-yl) acetate.
What is the SMILES notation for (3,5-didecoxy-2-oxochromen-4-yl) acetate?
The canonical SMILES for (3,5-didecoxy-2-oxochromen-4-yl) acetate is CCCCCCCCCCOc1c(OC(C)=O)c2c(OCCCCCCCCCC)cccc2oc1=O.
What is the InChIKey of (3,5-didecoxy-2-oxochromen-4-yl) acetate?
The InChIKey is UWKGCSAWSMSUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O6/c1-4-6-8-10-12-14-16-18-23-34-26-21-20-22-27-28(26)29(36-25(3)32)30(31(33)37-27)35-24-19-17-15-13-11-9-7-5-2/h20-22H,4-19,23-24H2,1-3H3.
What are the key properties of (3,5-didecoxy-2-oxochromen-4-yl) acetate?
(3,5-didecoxy-2-oxochromen-4-yl) acetate has a molecular weight of 516.72 g/mol, XLogP of 8.76, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-didecoxy-2-oxochromen-4-yl) acetate is sourced from PubChem (CID 19929452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).