[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate

C31H44O6 — CID 19929711

IUPAC[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
SMILESCCCCCCCCCCOc1c(OC(C)=O)c(=O)oc2cccc(OC/C=C(\C)CCC=C(C)C)c12
InChIInChI=1S/C31H44O6/c1-6-7-8-9-10-11-12-13-21-35-29-28-26(34-22-20-24(4)17-14-16-23(2)3)18-15-19-27(28)37-31(33)30(29)36-25(5)32/h15-16,18-20H,6-14,17,21-22H2,1-5H3/b24-20+
InChIKeyOVTBQHWDSZISAS-HIXSDJFHSA-N
MW512.69 g/mol
LogP8.31
Rot. Bonds17

About [4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate

[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate (PubChem CID 19929711) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is [4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate.

Molecular Properties

Compound Name[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
PubChem CID19929711
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
SMILESCCCCCCCCCCOc1c(OC(C)=O)c(=O)oc2cccc(OC/C=C(\C)CCC=C(C)C)c12
InChIInChI=1S/C31H44O6/c1-6-7-8-9-10-11-12-13-21-35-29-28-26(34-22-20-24(4)17-14-16-23(2)3)18-15-19-27(28)37-31(33)30(29)36-25(5)32/h15-16,18-20H,6-14,17,21-22H2,1-5H3/b24-20+
InChIKeyOVTBQHWDSZISAS-HIXSDJFHSA-N
XLogP8.31
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 58.31
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-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
CID 19929668
4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 19929976
[3-acetyloxy-4-(3,7-dimethylocta-2,6-dienoxy)-2-oxochromen-5-yl] acetate
CID 54034628
[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
CID 54404191
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
CID 22854217
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
3,5-bis(3,7-dimethylocta-2,6-dienoxy)-4-hydroxychromen-2-one
CID 54734730
[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
CID 19929364
8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54047485
(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate
CID 54365288
4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one
CID 19928856

Frequently Asked Questions

What is the IUPAC name of [4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate?
The IUPAC name of [4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate (CID 19929711) is [4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate.
What is the SMILES notation for [4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate?
The canonical SMILES for [4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate is CCCCCCCCCCOc1c(OC(C)=O)c(=O)oc2cccc(OC/C=C(\C)CCC=C(C)C)c12.
What is the InChIKey of [4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate?
The InChIKey is OVTBQHWDSZISAS-HIXSDJFHSA-N. The full InChI is InChI=1S/C31H44O6/c1-6-7-8-9-10-11-12-13-21-35-29-28-26(34-22-20-24(4)17-14-16-23(2)3)18-15-19-27(28)37-31(33)30(29)36-25(5)32/h15-16,18-20H,6-14,17,21-22H2,1-5H3/b24-20+.
What are the key properties of [4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate?
[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate has a molecular weight of 512.69 g/mol, XLogP of 8.31, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate is sourced from PubChem (CID 19929711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).