3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one

C35H52O5 — CID 19929668

IUPAC3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
SMILESCC/C=C/CCOc1c(OCCCCCCCCCC)c(=O)oc2cccc(OC/C=C(\C)CCC=C(C)C)c12
InChIInChI=1S/C35H52O5/c1-6-8-10-12-13-14-15-17-26-39-34-33(38-25-16-11-9-7-2)32-30(22-19-23-31(32)40-35(34)36)37-27-24-29(5)21-18-20-28(3)4/h9,11,19-20,22-24H,6-8,10,12-18,21,25-27H2,1-5H3/b11-9+,29-24+
InChIKeyDEPFZBGSKXSNLK-UZQYWHTISA-N
MW552.80 g/mol
LogP10.12
Rot. Bonds21

About 3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one

3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one (PubChem CID 19929668) has the molecular formula C35H52O5 and a molecular weight of 552.80 g/mol. Its IUPAC name is 3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one.

Molecular Properties

Compound Name3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
PubChem CID19929668
Molecular FormulaC35H52O5
Molecular Weight552.80 g/mol
Exact Mass552.38
IUPAC Name3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one
SMILESCC/C=C/CCOc1c(OCCCCCCCCCC)c(=O)oc2cccc(OC/C=C(\C)CCC=C(C)C)c12
InChIInChI=1S/C35H52O5/c1-6-8-10-12-13-14-15-17-26-39-34-33(38-25-16-11-9-7-2)32-30(22-19-23-31(32)40-35(34)36)37-27-24-29(5)21-18-20-28(3)4/h9,11,19-20,22-24H,6-8,10,12-18,21,25-27H2,1-5H3/b11-9+,29-24+
InChIKeyDEPFZBGSKXSNLK-UZQYWHTISA-N
XLogP10.12
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 510.12
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'}

Analyze 3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one with MolForge

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Related Compounds

4-decoxy-3,5-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54265767
[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
CID 19929711
4-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-[(E)-hex-3-enoxy]chromen-2-one
CID 19928856
[4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-5-yl] acetate
CID 54404191
4-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-methoxychromen-2-one
CID 19929976
8-decoxy-4-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxychromen-2-one
CID 54261922
(4-decoxy-3-hex-3-enoxy-2-oxochromen-5-yl) acetate
CID 54365288
4,5-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxychromen-2-one
CID 22854217
4-decoxy-5-hex-3-enoxy-3-propan-2-yloxychromen-2-one
CID 54306309
8-decoxy-3,4-bis(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
CID 54047485
3-(3,7-dimethylocta-2,6-dienoxy)-4-hex-3-enoxy-8-hydroxychromen-2-one
CID 54236777
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-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one?
The IUPAC name of 3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one (CID 19929668) is 3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one.
What is the SMILES notation for 3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one?
The canonical SMILES for 3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one is CC/C=C/CCOc1c(OCCCCCCCCCC)c(=O)oc2cccc(OC/C=C(\C)CCC=C(C)C)c12.
What is the InChIKey of 3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one?
The InChIKey is DEPFZBGSKXSNLK-UZQYWHTISA-N. The full InChI is InChI=1S/C35H52O5/c1-6-8-10-12-13-14-15-17-26-39-34-33(38-25-16-11-9-7-2)32-30(22-19-23-31(32)40-35(34)36)37-27-24-29(5)21-18-20-28(3)4/h9,11,19-20,22-24H,6-8,10,12-18,21,25-27H2,1-5H3/b11-9+,29-24+.
What are the key properties of 3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one?
3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one has a molecular weight of 552.80 g/mol, XLogP of 10.12, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-[(E)-hex-3-enoxy]chromen-2-one is sourced from PubChem (CID 19929668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).